Opened 5 years ago
Closed 4 years ago
#3237 closed defect (fixed)
nucleotides disconnected
| Reported by: | Owned by: | Greg Couch | |
|---|---|---|---|
| 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 |
|---|
comment:1 by , 5 years ago
| Component: | Unassigned → Input/Output |
|---|---|
| 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 |
|---|
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 |
|---|---|
| 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