Opened 5 years ago
Closed 4 years ago
#3237 closed defect (fixed)
nucleotides disconnected
Reported by: | Owned by: | Greg Couch | |
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Priority: | normal | Milestone: | |
Component: | Input/Output | Version: | |
Keywords: | Cc: | ||
Blocked By: | Blocking: | ||
Notify when closed: | Platform: | all | |
Project: | ChimeraX |
Description
The following bug report has been submitted: Platform: Windows-10-10.0.18362 ChimeraX Version: 1.0 (2020-05-07) Description Wrong visualization of the CIF file of the nucleic acid. Residues are separates, but they should be connected. File is the output from Phenix real space refine. Log: UCSF ChimeraX version: 1.0rc202005070439 (2020-05-07) © 2016-2020 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX > open X:/Work/Projects/48S/ChimeraX/closed/a-tRNAi/Met-tRNAi-6ek0.cif- > coot-4.pdb Summary of feedback from opening X:/Work/Projects/48S/ChimeraX/closed/a-tRNAi/Met-tRNAi-6ek0.cif-coot-4.pdb --- warning | Ignored bad PDB record found on line 1651 END Chain information for Met-tRNAi-6ek0.cif-coot-4.pdb #1 --- Chain | Description a | No description available > open X:/Work/Projects/48S/ChimeraX/closed/3d360_closedagain_c3_ctf_37A.ccp4 Opened 3d360_closedagain_c3_ctf_37A.ccp4, grid size 360,360,360, pixel 1.16, shown at level 4.12, step 2, values float32 > volume #2 step 1 > select #1 1604 atoms, 1795 bonds, 1 model selected > volume zone #2 nearAtoms sel range 5 > volume zone #2 nearAtoms sel range 5 newMap true > volume unzonezone #2 Expected a density maps specifier or a keyword > volume unzone #2 > volume #3 color #ffffb0 > volume #3 color #ffffb2 > volume #3 color #ffffb9 > volume #3 color #fffccb > volume #3 color #fffcf2 > volume #3 color white > volume #3 color #fdfdfd > volume #3 color #fcfcfc > volume #3 color #f8f8f8 > volume #3 color #f0f0f0 > volume #3 color #e2e2e2 > volume #3 color #d4d4d4 > volume #3 color #cacaca > volume #3 color #c3c3c3 > volume #3 color #bfbfbf > volume #3 color #bebebe > volume #3 color #bdbdbd > volume #3 color #bcbcbc > volume #3 color #bababa > volume #3 color #bababa01 > volume #3 color #bababa0f > volume #3 color #bababa96 > nucleotides sel atoms > style nucleic & sel stick Changed 1604 atom styles > nucleotides sel fill > style nucleic & sel stick Changed 1604 atom styles > ui mousemode right select > select clear > hide cartoons > select clear > volume #3 level 4.61 > volume #3 level 9.796 > close #1 > open X:/Work/Projects/48S/ChimeraX/closed/a-tRNAi/Met-tRNAi-6ek0.cif- > coot-5.pdb Summary of feedback from opening X:/Work/Projects/48S/ChimeraX/closed/a-tRNAi/Met-tRNAi-6ek0.cif-coot-5.pdb --- warning | Ignored bad PDB record found on line 1651 END Chain information for Met-tRNAi-6ek0.cif-coot-5.pdb #1 --- Chain | Description a | No description available > hide cartoons > nucleotides fill > style nucleic stick Changed 1604 atom styles > hide #!3 models > show #!2 models > open X:/Work/Projects/48S/ChimeraX/closed/40S/h40S_orig_6ek0_closed.pdb Summary of feedback from opening X:/Work/Projects/48S/ChimeraX/closed/40S/h40S_orig_6ek0_closed.pdb --- warnings | Bad residue range for secondary structure: HELIX 4 4 MET S 1 LYS S 227 1 227 Bad residue range for secondary structure: HELIX 13 13 MET S 1 ARG S 146 1 146 Bad residue range for secondary structure: HELIX 16 16 PRO S 2 LYS S 144 1 143 Bad residue range for secondary structure: HELIX 17 17 ALA S 16 ALA S 119 1 104 Bad residue range for secondary structure: HELIX 29 29 PRO S 2 GLY S 186 1 185 12 messages similar to the above omitted Chain information for h40S_orig_6ek0_closed.pdb #4 --- Chain | Description L | No description available S | No description available S | No description available > close #4 > open 6ek0 6ek0 title: High-resolution cryo-EM structure of the human 80S ribosome [more info...] Chain information for 6ek0 #4 --- Chain | Description L5 | 28S ribosomal RNA L7 | 5S ribosomal RNA L8 | 5.8S ribosomal RNA LA | 60S ribosomal protein L8 LB | 60S ribosomal protein L3 LC | 60S ribosomal protein L4 LD | 60S ribosomal protein L5 LE | 60S ribosomal protein L6 LF | 60S ribosomal protein L7 LG | 60S ribosomal protein L7a LH | 60S ribosomal protein L9 LI | 60S ribosomal protein L10-like LJ | 60S ribosomal protein L11 LL | 60S ribosomal protein L13 LM | 60S ribosomal protein L14 LN | 60S ribosomal protein L15 LO | 60S ribosomal protein L13a LP | 60S ribosomal protein L17 LQ | 60S ribosomal protein L18 LR | 60S ribosomal protein L19 LS | 60S ribosomal protein L18a LT | 60S ribosomal protein L21 LU | 60S ribosomal protein L22 LV | 60S ribosomal protein L23 LW | 60S ribosomal protein L24 LX | 60S ribosomal protein L23a LY | 60S ribosomal protein L26 LZ | 60S ribosomal protein L27 La | 60S ribosomal protein L27a Lb | 60S ribosomal protein L29 Lc | 60S ribosomal protein L30 Ld | 60S ribosomal protein L31 Le | 60S ribosomal protein L32 Lf | 60S ribosomal protein L35a Lg | 60S ribosomal protein L34 Lh | 60S ribosomal protein L35 Li | 60S ribosomal protein L36 Lj | 60S ribosomal protein L37 Lk | 60S ribosomal protein L38 Ll | 60S ribosomal protein L39 Lm | Ubiquitin-60S ribosomal protein L40 Ln | 60S ribosomal protein L41 Lo | 60S ribosomal protein L36a Lp | 60S ribosomal protein L37a Lr | 60S ribosomal protein L28 Lz | 60S ribosomal protein L10a S2 | 18S ribosomal RNA S6 | Human initiator Met-tRNA-i SA | 40S ribosomal protein SA SB | 40S ribosomal protein S3a SC | 40S ribosomal protein S2 SD | 40S ribosomal protein S3 SE | 40S ribosomal protein S4, X isoform SF | 40S ribosomal protein S5 SG | 40S ribosomal protein S6 SH | 40S ribosomal protein S7 SI | 40S ribosomal protein S8 SJ | 40S ribosomal protein S9 SK | 40S ribosomal protein S10 SL | 40S ribosomal protein S11 SM | 40S ribosomal protein S12 SN | 40S ribosomal protein S13 SO | 40S ribosomal protein S14 SP | 40S ribosomal protein S15 SQ | 40S ribosomal protein S16 SR | 40S ribosomal protein S17 SS | 40S ribosomal protein S18 ST | 40S ribosomal protein S19 SU | 40S ribosomal protein S20 SV | 40S ribosomal protein S21 SW | 40S ribosomal protein S15a SX | 40S ribosomal protein S23 SY | 40S ribosomal protein S24 SZ | 40S ribosomal protein S25 Sa | 40S ribosomal protein S26 Sb | 40S ribosomal protein S27 Sc | 40S ribosomal protein S28 Sd | 40S ribosomal protein S29 Se | 40S ribosomal protein S30 Sf | Ubiquitin-40S ribosomal protein S27a Sg | Receptor of activated protein C kinase 1 Non-standard residues in 6ek0 #4 --- B8N — (2~{R})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid HMT — (3beta)-O~3~-[(2R)-2,6-dihydroxy-2-(2-methoxy-2-oxoethyl)-6-methylheptanoyl]cephalotaxine (Homoharringtonine, Cephalotaxine, [3(R)]-4-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate) HYG — hygromycin B (hygromix, antihelmycin, hydromycin B, destomysin, antibiotic A-396-II) MG — magnesium ion ZN — zinc ion > hide atoms > show cartoons > select #4 219534 atoms, 235413 bonds, 5578 pseudobonds, 4 models selected > cd X:/Work/Projects/48S/ChimeraX/closed/40S Current working directory is: X:\Work\Projects\48S\ChimeraX\closed\40S > save 40S.pdb models #4 > save 40S.pdb models #4 > open X:/Work/Projects/48S/ChimeraX/closed/40S/40S.pdb Summary of feedback from opening X:/Work/Projects/48S/ChimeraX/closed/40S/40S.pdb --- warnings | Ignored bad PDB record found on line 226716 END Bad residue range for secondary structure: HELIX 12 12 THR L 189 ARG L 200 1 12 Bad residue range for secondary structure: HELIX 19 19 ASN L 116 ALA L 129 1 14 Bad residue range for secondary structure: HELIX 36 36 ASN L 9 LYS L 14 1 6 Bad residue range for secondary structure: HELIX 46 46 ILE L 227 VAL L 231 1 5 Bad residue range for secondary structure: HELIX 49 49 SER L 58 LYS L 66 1 9 254 messages similar to the above omitted Chain information for 40S.pdb #5 --- Chain | Description L | No description available L | No description available S | No description available S | No description available > ui mousemode right "rotate selected models" > close #5 > save 40S.cif models #4 > open X:/Work/Projects/48S/ChimeraX/closed/40S/40S-1.cif Summary of feedback from opening X:/Work/Projects/48S/ChimeraX/closed/40S/40S-1.cif --- warnings | Skipping chem_comp category: Missing column 'type' near line 20219 Unknown polymer entity '4' near line 20509 Unknown polymer entity '49' near line 22408 Unknown polymer entity '5' near line 24149 Unknown polymer entity '50' near line 27394 Unknown polymer entity '1' near line 29132 76 messages similar to the above omitted Missing or incomplete entity_poly_seq table. Inferred polymer connectivity. Chain information for 40S-1.cif #5 --- Chain | Description L5 | No description available L7 | No description available L8 | No description available LA | No description available LB | No description available LC | No description available LD | No description available LE | No description available LF | No description available LG | No description available LH | No description available LI | No description available LJ | No description available LL | No description available LM | No description available LN | No description available LO | No description available LP | No description available LQ | No description available LR | No description available LS | No description available LT | No description available LU | No description available LV | No description available LW | No description available LX | No description available LY | No description available LZ | No description available La | No description available Lb | No description available Lc | No description available Ld | No description available Le | No description available Lf | No description available Lg | No description available Lh | No description available Li | No description available Lj | No description available Lk | No description available Ll | No description available Lm | No description available Ln | No description available Lo | No description available Lp | No description available Lr | No description available Lz | No description available S2 | No description available S6 | No description available SA | No description available SB | No description available SC | No description available SD | No description available SE | No description available SF | No description available SG | No description available SH | No description available SI | No description available SJ | No description available SK | No description available SL | No description available SM | No description available SN | No description available SO | No description available SP | No description available SQ | No description available SR | No description available SS | No description available ST | No description available SU | No description available SV | No description available SW | No description available SX | No description available SY | No description available SZ | No description available Sa | No description available Sb | No description available Sc | No description available Sd | No description available Se | No description available Sf | No description available Sg | No description available > ui mousemode right select Drag select of 2 3d360_closedagain_c3_ctf_37A.ccp4 , 6 pseudobonds, 1312 residues, 13859 atoms > select #5 219534 atoms, 235413 bonds, 34 pseudobonds, 2 models selected > hide #!5 models > hide #!4 models Drag select of > open X:/Work/Projects/48S/ChimeraX/closed/40S/40S-1.cif Summary of feedback from opening X:/Work/Projects/48S/ChimeraX/closed/40S/40S-1.cif --- warnings | Skipping chem_comp category: Missing column 'type' near line 20219 Unknown polymer entity '4' near line 20509 Unknown polymer entity '49' near line 22408 Unknown polymer entity '5' near line 24149 Unknown polymer entity '50' near line 27394 Unknown polymer entity '1' near line 29132 76 messages similar to the above omitted Missing or incomplete entity_poly_seq table. Inferred polymer connectivity. Chain information for 40S-1.cif #6 --- Chain | Description L5 | No description available L7 | No description available L8 | No description available LA | No description available LB | No description available LC | No description available LD | No description available LE | No description available LF | No description available LG | No description available LH | No description available LI | No description available LJ | No description available LL | No description available LM | No description available LN | No description available LO | No description available LP | No description available LQ | No description available LR | No description available LS | No description available LT | No description available LU | No description available LV | No description available LW | No description available LX | No description available LY | No description available LZ | No description available La | No description available Lb | No description available Lc | No description available Ld | No description available Le | No description available Lf | No description available Lg | No description available Lh | No description available Li | No description available Lj | No description available Lk | No description available Ll | No description available Lm | No description available Ln | No description available Lo | No description available Lp | No description available Lr | No description available Lz | No description available S2 | No description available S6 | No description available SA | No description available SB | No description available SC | No description available SD | No description available SE | No description available SF | No description available SG | No description available SH | No description available SI | No description available SJ | No description available SK | No description available SL | No description available SM | No description available SN | No description available SO | No description available SP | No description available SQ | No description available SR | No description available SS | No description available ST | No description available SU | No description available SV | No description available SW | No description available SX | No description available SY | No description available SZ | No description available Sa | No description available Sb | No description available Sc | No description available Sd | No description available Se | No description available Sf | No description available Sg | No description available > select #5 219534 atoms, 235413 bonds, 34 pseudobonds, 2 models selected > close #5 > close #4 > close #6 > open X:/Work/Projects/48S/ChimeraX/closed/40S/40S.cif Chain information for 40S.cif #4 --- Chain | Description L5 | 28S ribosomal RNA L7 | 5S ribosomal RNA L8 | 5.8S ribosomal RNA LA | 60S ribosomal protein L8 LB | 60S ribosomal protein L3 LC | 60S ribosomal protein L4 LD | 60S ribosomal protein L5 LE | 60S ribosomal protein L6 LF | 60S ribosomal protein L7 LG | 60S ribosomal protein L7a LH | 60S ribosomal protein L9 LI | 60S ribosomal protein L10-like LJ | 60S ribosomal protein L11 LL | 60S ribosomal protein L13 LM | 60S ribosomal protein L14 LN | 60S ribosomal protein L15 LO | 60S ribosomal protein L13a LP | 60S ribosomal protein L17 LQ | 60S ribosomal protein L18 LR | 60S ribosomal protein L19 LS | 60S ribosomal protein L18a LT | 60S ribosomal protein L21 LU | 60S ribosomal protein L22 LV | 60S ribosomal protein L23 LW | 60S ribosomal protein L24 LX | 60S ribosomal protein L23a LY | 60S ribosomal protein L26 LZ | 60S ribosomal protein L27 La | 60S ribosomal protein L27a Lb | 60S ribosomal protein L29 Lc | 60S ribosomal protein L30 Ld | 60S ribosomal protein L31 Le | 60S ribosomal protein L32 Lf | 60S ribosomal protein L35a Lg | 60S ribosomal protein L34 Lh | 60S ribosomal protein L35 Li | 60S ribosomal protein L36 Lj | 60S ribosomal protein L37 Lk | 60S ribosomal protein L38 Ll | 60S ribosomal protein L39 Lm | Ubiquitin-60S ribosomal protein L40 Ln | 60S ribosomal protein L41 Lo | 60S ribosomal protein L36a Lp | 60S ribosomal protein L37a Lr | 60S ribosomal protein L28 Lz | 60S ribosomal protein L10a S2 | 18S ribosomal RNA S6 | Human initiator Met-tRNA-i SA | 40S ribosomal protein SA SB | 40S ribosomal protein S3a SC | 40S ribosomal protein S2 SD | 40S ribosomal protein S3 SE | 40S ribosomal protein S4, X isoform SF | 40S ribosomal protein S5 SG | 40S ribosomal protein S6 SH | 40S ribosomal protein S7 SI | 40S ribosomal protein S8 SJ | 40S ribosomal protein S9 SK | 40S ribosomal protein S10 SL | 40S ribosomal protein S11 SM | 40S ribosomal protein S12 SN | 40S ribosomal protein S13 SO | 40S ribosomal protein S14 SP | 40S ribosomal protein S15 SQ | 40S ribosomal protein S16 SR | 40S ribosomal protein S17 SS | 40S ribosomal protein S18 ST | 40S ribosomal protein S19 SU | 40S ribosomal protein S20 SV | 40S ribosomal protein S21 SW | 40S ribosomal protein S15a SX | 40S ribosomal protein S23 SY | 40S ribosomal protein S24 SZ | 40S ribosomal protein S25 Sa | 40S ribosomal protein S26 Sb | 40S ribosomal protein S27 Sc | 40S ribosomal protein S28 Sd | 40S ribosomal protein S29 Se | 40S ribosomal protein S30 Sf | Ubiquitin-40S ribosomal protein S27a Sg | Receptor of activated protein C kinase 1 > open X:/Work/Projects/48S/Phenix/RealSpaceRefine_19/Met-tRNAi-6ek0.cif- > coot-2_real_space_refined_real_space_refined.cif Summary of feedback from opening X:/Work/Projects/48S/Phenix/RealSpaceRefine_19/Met-tRNAi-6ek0.cif- coot-2_real_space_refined_real_space_refined.cif --- warnings | Skipping chem_comp category: Missing column 'type' near line 145 Unable to infer polymer connectivity due to unspecified label_seq_id for residue "A" near line 172 Skipping chem_comp category: Missing column 'type' near line 2052 Skipping chem_comp category: Missing column 'type' near line 2337 Skipping chem_comp category: Missing column 'type' near line 2598 Skipping chem_comp category: Missing column 'type' near line 2850 > hide #!4 models > hide #!2 models > hide #1 models Drag select of 1604 atoms, 50 pseudobonds, 1721 bonds Drag select of 1604 atoms, 50 pseudobonds, 1721 bonds > save trna-test.cif models #5 > open X:/Work/Projects/48S/ChimeraX/closed/40S/trna-test.cif Summary of feedback from opening X:/Work/Projects/48S/ChimeraX/closed/40S/trna-test.cif --- warning | Unable to infer polymer connectivity due to unspecified label_seq_id for residue "A" near line 118 > hide #!5 models > close #6 > close #1#2-4 > close session > open X:/Work/Projects/48S/Phenix/RealSpaceRefine_19/Met-tRNAi-6ek0.cif- > coot-2_real_space_refined_real_space_refined.cif Summary of feedback from opening X:/Work/Projects/48S/Phenix/RealSpaceRefine_19/Met-tRNAi-6ek0.cif- coot-2_real_space_refined_real_space_refined.cif --- warnings | Skipping chem_comp category: Missing column 'type' near line 145 Unable to infer polymer connectivity due to unspecified label_seq_id for residue "A" near line 172 Skipping chem_comp category: Missing column 'type' near line 2052 Skipping chem_comp category: Missing column 'type' near line 2337 Skipping chem_comp category: Missing column 'type' near line 2598 Skipping chem_comp category: Missing column 'type' near line 2850 OpenGL version: 3.3.0 NVIDIA 445.87 OpenGL renderer: GeForce GTX 1070/PCIe/SSE2 OpenGL vendor: NVIDIA Corporation Manufacturer: Micro-Star International Co., Ltd. Model: GE73VR 7RF OS: Майкрософт Windows 10 Pro (Build 18363) Memory: 17,059,950,592 MaxProcessMemory: 137,438,953,344 CPU: 8 Intel(R) Core(TM) i7-7700HQ CPU @ 2.80GHz" File attachment: Screenshot_26546.png
Attachments (1)
Change History (9)
by , 5 years ago
Attachment: | Screenshot_26546.png added |
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comment:1 by , 5 years ago
Component: | Unassigned → Input/Output |
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Owner: | set to |
Platform: | → all |
Project: | → ChimeraX |
Status: | new → assigned |
Summary: | ChimeraX bug report submission → nucleotides disconnected |
comment:2 by , 5 years ago
Status: | assigned → feedback |
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Can you supply the data file that causes the problems? If you don't want it publicly visible in the ticket, email it directly to me at gregc@….
The problem is due to the missing sequence information in the file, i.e., the entity_poly_seq information, so ChimeraX has to guess which residues are in a chain. The guessing works fairly well for amino acids, so this shouldn't be too hard. If you took your structure and used Phenix's tool to add the missing (sequence) mmCIF information for submission to the PDB, then ChimeraX would know how to connect them.
comment:3 by , 5 years ago
Perhaps I spoke too soon. Seeing your data file will help tremendously. I'm curious about what caused the "Unable to infer polymer connectivity due to unspecified label_seq_id for residue "A" near line 172" error. If there are no sequence numbers, that will require even more guessing.
comment:4 by , 5 years ago
Thanks for the structure. I will make it work. Might add a popup saying "this is an extremely bad mmCIF file, proceed?". Just joking.
comment:5 by , 5 years ago
Cool. thanks! Why it is so? I only started to work with mmCIF files, so can't really get what is wrong with it. Respectfully yours, Valentyn Petrychenko чт, 21 трав. 2020 о 20:43 ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu> пише:
follow-up: 5 comment:6 by , 5 years ago
The problem is that it is an underspecified mmCIF file. I can't speak for the Phenix folks, but my guess it is because it represents an intermediate version, and the complete version is generated by post-processing the intermediate version with the mmtbx.prepare_pdb_deposition program (see https://www.phenix-online.org/documentation/overviews/xray-structure-deposition.html). If you post-processed your mmCIF, then ChimeraX would be *much* happier. Regardless, this is an important "use case", so I'll get it to work. ChimeraX might make a bad guess about the connectivity since the sequence information is missing, but it should be connected.
comment:7 by , 5 years ago
Awesome, thanks! Respectfully yours, Valentyn Petrychenko чт, 21 трав. 2020 о 23:37 ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu> пише:
follow-up: 7 comment:8 by , 4 years ago
Resolution: | → fixed |
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Status: | feedback → closed |
This is finally fixed in the daily build. And will be in the next 1.2 release candidate (1.2.5).
Added by email2trac