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- PDB-3ol7: Poliovirus polymerase elongation complex with CTP -

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Basic information

Entry
Database: PDB / ID: 3ol7
TitlePoliovirus polymerase elongation complex with CTP
Components
  • Polymerase
  • RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
  • RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
  • RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
KeywordsTRANSFERASE/RNA / RNA-dependent RNA polymerase / elongation complex / virus / protein-RNA complex / TRANSFERASE-RNA complex
Function / homology
Function and homology information


symbiont-mediated suppression of host translation initiation / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of RIG-I activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MDA-5 activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / ribonucleoside triphosphate phosphatase activity / picornain 2A / symbiont-mediated suppression of host mRNA export from nucleus / symbiont genome entry into host cell via pore formation in plasma membrane / picornain 3C / T=pseudo3 icosahedral viral capsid ...symbiont-mediated suppression of host translation initiation / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of RIG-I activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MDA-5 activity / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / ribonucleoside triphosphate phosphatase activity / picornain 2A / symbiont-mediated suppression of host mRNA export from nucleus / symbiont genome entry into host cell via pore formation in plasma membrane / picornain 3C / T=pseudo3 icosahedral viral capsid / host cell cytoplasmic vesicle membrane / nucleoside-triphosphate phosphatase / channel activity / monoatomic ion transmembrane transport / RNA helicase activity / endocytosis involved in viral entry into host cell / symbiont-mediated activation of host autophagy / RNA-directed RNA polymerase / cysteine-type endopeptidase activity / viral RNA genome replication / RNA-directed RNA polymerase activity / DNA-templated transcription / virion attachment to host cell / host cell nucleus / structural molecule activity / proteolysis / RNA binding / zinc ion binding / ATP binding / membrane
Similarity search - Function
Mitochondrial Import Receptor Subunit Tom20; Chain A - #20 / Mitochondrial Import Receptor Subunit Tom20; Chain A / Reverse transcriptase/Diguanylate cyclase domain / Poliovirus 3A protein-like / Poliovirus 3A protein like / Picornavirus 2B protein / Poliovirus core protein 3a, soluble domain / Picornavirus 2B protein / Peptidase C3, picornavirus core protein 2A / Picornavirus core protein 2A ...Mitochondrial Import Receptor Subunit Tom20; Chain A - #20 / Mitochondrial Import Receptor Subunit Tom20; Chain A / Reverse transcriptase/Diguanylate cyclase domain / Poliovirus 3A protein-like / Poliovirus 3A protein like / Picornavirus 2B protein / Poliovirus core protein 3a, soluble domain / Picornavirus 2B protein / Peptidase C3, picornavirus core protein 2A / Picornavirus core protein 2A / Picornavirus coat protein VP4 / Picornavirus coat protein (VP4) / Peptidase C3A/C3B, picornaviral / 3C cysteine protease (picornain 3C) / Picornavirales 3C/3C-like protease domain / Picornavirales 3C/3C-like protease domain profile. / Picornavirus capsid / picornavirus capsid protein / Helicase, superfamily 3, single-stranded RNA virus / Superfamily 3 helicase of positive ssRNA viruses domain profile. / Helicase, superfamily 3, single-stranded DNA/RNA virus / RNA helicase / Picornavirus/Calicivirus coat protein / Viral coat protein subunit / RNA-directed RNA polymerase, C-terminal domain / Viral RNA-dependent RNA polymerase / Reverse transcriptase/Diguanylate cyclase domain / Alpha-Beta Plaits / RNA-directed RNA polymerase, catalytic domain / RdRp of positive ssRNA viruses catalytic domain profile. / Peptidase S1, PA clan, chymotrypsin-like fold / Peptidase S1, PA clan / DNA/RNA polymerase superfamily / Up-down Bundle / P-loop containing nucleoside triphosphate hydrolase / 2-Layer Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
ISOPROPYL ALCOHOL / DI(HYDROXYETHYL)ETHER / PYROPHOSPHATE 2- / RNA / RNA (> 10) / Genome polyprotein / Genome polyprotein
Similarity search - Component
Biological speciesHuman poliovirus 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsGong, P. / Peersen, O.B.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2010
Title: Structural basis for active site closure by the poliovirus RNA-dependent RNA polymerase.
Authors: Gong, P. / Peersen, O.B.
History
DepositionAug 25, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 22, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Sep 5, 2012Group: Derived calculations
Revision 1.3Nov 8, 2017Group: Refinement description / Category: software / Item: _software.name
Revision 1.4Sep 6, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Polymerase
B: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
C: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
D: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
E: Polymerase
F: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
G: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
H: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
I: Polymerase
J: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
K: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
L: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
M: Polymerase
N: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
O: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
P: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)282,71457
Polymers279,54016
Non-polymers3,17441
Water9,890549
1
A: Polymerase
B: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
C: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
D: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,52113
Polymers69,8854
Non-polymers6369
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
E: Polymerase
F: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
G: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
H: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,61414
Polymers69,8854
Non-polymers72910
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
I: Polymerase
J: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
K: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
L: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,83715
Polymers69,8854
Non-polymers95211
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
M: Polymerase
N: RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')
O: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')
P: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,74115
Polymers69,8854
Non-polymers85611
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)60.724, 60.769, 192.969
Angle α, β, γ (deg.)83.01, 82.93, 77.12
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22
13
23
14
24
15
25
16
26
17
27
18
28

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111chain A
211chain E
112chain I
212chain M
113chain B
213chain F
114chain J
214chain N
115chain C
215chain G
116chain K
216chain O
117chain D
217chain H
118chain L
218chain P

NCS ensembles :
ID
1
2
3
4
5
6
7
8

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Components

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Protein , 1 types, 4 molecules AEIM

#1: Protein
Polymerase


Mass: 53761.195 Da / Num. of mol.: 4 / Fragment: UNP RESIDUES 1749-2209 / Mutation: L446D
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Human poliovirus 1 / Strain: Mahoney / Gene: 3D / Plasmid: pET26b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: B3VQP5, UniProt: P03300*PLUS, RNA-directed RNA polymerase

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RNA chain , 3 types, 12 molecules BFJNCGKODHLP

#2: RNA chain
RNA (5'-R(*AP*AP*GP*UP*CP*UP*CP*CP*AP*GP*GP*UP*CP*UP*CP*UP*CP*GP*UP*CP*CP*GP*GP*AP*AP*A)-3')


Mass: 8279.961 Da / Num. of mol.: 4 / Source method: obtained synthetically
Details: RNA prepared by T7 RNA polymerase transcription followed by glmS ribozyme self-cleavage
#3: RNA chain
RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*AP*C)-3')


Mass: 4869.009 Da / Num. of mol.: 4 / Source method: obtained synthetically
Details: 5' portion was generated by chemical synthesis. The 3'-pentanucleotide was added to the RNA chain by poliovirus RNA-dependent RNA polymerase
#4: RNA chain
RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')


Mass: 2974.854 Da / Num. of mol.: 4 / Source method: obtained synthetically
Details: RNA prepared by T7 RNA polymerase transcription followed by glmS ribozyme self-cleavage

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Non-polymers , 7 types, 590 molecules

#5: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mg
#6: Chemical
ChemComp-POP / PYROPHOSPHATE 2-


Mass: 175.959 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: H2O7P2
#7: Chemical
ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL


Mass: 60.095 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C3H8O
#8: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C4H10O3
#9: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#10: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C3H8O3
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 549 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.45 Å3/Da / Density % sol: 49.85 %
Crystal growTemperature: 283 K / Method: vapor diffusion, sitting drop
Details: 95 mM trisodium citrate, pH 5.6-5.9, 6.5-7.0% (v/v) isopropanol, 16.5-18.0% (w/v) PEG4000, 5% (v/v) glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 283K
PH range: 5.6-5.9

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 4.2.2 / Wavelength: 1 Å
DetectorType: NOIR-1 / Detector: CCD / Date: Jun 14, 2009
RadiationMonochromator: Rosenbaum-Rock Si(111) sagitally focused monochromator
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.4→48.084 Å / Num. all: 103933 / Num. obs: 101677 / % possible obs: 97.8 % / Redundancy: 2.03 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 4.3
Reflection shellResolution: 2.4→2.49 Å / Redundancy: 1.91 % / Rmerge(I) obs: 0.575 / Mean I/σ(I) obs: 1 / Num. measured obs: 19270 / Num. unique obs: 10086 / Χ2: 1.08 / % possible all: 97

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Processing

Software
NameVersionClassification
Blu-Icedata collection
PHASERphasing
PHENIX(phenix.refine: 1.6.4_486)refinement
d*TREKdata reduction
d*TREKdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1RA6

1ra6


Resolution: 2.7→48.084 Å / SU ML: 0.39 / Cross valid method: THROUGHOUT / σ(F): 1.98 / Phase error: 37.07 / Stereochemistry target values: Engh & Huber
Details: WHILE STRUCTURE FACTOR FILE CONTAINS DATA TO 2.40 A RESOLUTION, DATA WERE REFINED TO 2.70 A
RfactorNum. reflection% reflectionSelection details
Rfree0.2904 3581 5.03 %5% random
Rwork0.226 ---
obs0.2292 71170 97.49 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 51.814 Å2 / ksol: 0.305 e/Å3
Displacement parametersBiso mean: 69.0108 Å2
Baniso -1Baniso -2Baniso -3
1-7.1001 Å25.8638 Å23.8805 Å2
2--11.2807 Å2-0.6049 Å2
3----18.3809 Å2
Refinement stepCycle: LAST / Resolution: 2.7→48.084 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14788 3006 182 549 18525
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00818645
X-RAY DIFFRACTIONf_angle_d1.1925867
X-RAY DIFFRACTIONf_dihedral_angle_d17.597332
X-RAY DIFFRACTIONf_chiral_restr0.082918
X-RAY DIFFRACTIONf_plane_restr0.0052748
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A3698X-RAY DIFFRACTIONPOSITIONAL
12E3698X-RAY DIFFRACTIONPOSITIONAL0.042
21I3698X-RAY DIFFRACTIONPOSITIONAL
22M3698X-RAY DIFFRACTIONPOSITIONAL0.042
31B361X-RAY DIFFRACTIONPOSITIONAL
32F361X-RAY DIFFRACTIONPOSITIONAL0.018
41J337X-RAY DIFFRACTIONPOSITIONAL
42N337X-RAY DIFFRACTIONPOSITIONAL0.016
51C323X-RAY DIFFRACTIONPOSITIONAL
52G323X-RAY DIFFRACTIONPOSITIONAL0.017
61K323X-RAY DIFFRACTIONPOSITIONAL
62O323X-RAY DIFFRACTIONPOSITIONAL0.015
71D68X-RAY DIFFRACTIONPOSITIONAL
72H68X-RAY DIFFRACTIONPOSITIONAL0.012
81L91X-RAY DIFFRACTIONPOSITIONAL
82P91X-RAY DIFFRACTIONPOSITIONAL0.006
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.7-2.73560.58681220.53382684X-RAY DIFFRACTION97
2.7356-2.7730.51291260.4242554X-RAY DIFFRACTION97
2.773-2.81260.48371200.39812557X-RAY DIFFRACTION97
2.8126-2.85460.39621330.36512621X-RAY DIFFRACTION97
2.8546-2.89920.43671230.30872671X-RAY DIFFRACTION97
2.8992-2.94670.38271220.28252532X-RAY DIFFRACTION97
2.9467-2.99750.3411290.29622648X-RAY DIFFRACTION98
2.9975-3.0520.3681370.25722641X-RAY DIFFRACTION98
3.052-3.11070.3481450.24832504X-RAY DIFFRACTION98
3.1107-3.17420.36551530.25412670X-RAY DIFFRACTION98
3.1742-3.24320.32181440.24932583X-RAY DIFFRACTION98
3.2432-3.31870.31751550.22212594X-RAY DIFFRACTION98
3.3187-3.40160.30891580.22012617X-RAY DIFFRACTION98
3.4016-3.49360.29021460.21522562X-RAY DIFFRACTION97
3.4936-3.59630.31511440.19962676X-RAY DIFFRACTION98
3.5963-3.71240.26531520.18172535X-RAY DIFFRACTION98
3.7124-3.8450.22211420.16012630X-RAY DIFFRACTION99
3.845-3.99890.21541470.15982642X-RAY DIFFRACTION97
3.9989-4.18080.19661340.14472561X-RAY DIFFRACTION99
4.1808-4.40110.18621390.14172653X-RAY DIFFRACTION99
4.4011-4.67660.1911340.13392669X-RAY DIFFRACTION99
4.6766-5.03730.16311340.14132638X-RAY DIFFRACTION99
5.0373-5.54360.19441360.16632624X-RAY DIFFRACTION99
5.5436-6.34420.38911380.33232638X-RAY DIFFRACTION99
6.3442-7.98710.37171450.36192572X-RAY DIFFRACTION98
7.9871-48.09120.40671230.31182313X-RAY DIFFRACTION86
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.3352-0.26070.3160.36880.10850.81570.1743-0.31160.05720.2804-0.12120.277-0.1064-0.6685-00.2542-0.0750.06570.5717-0.02320.330414.190718.5729131.9905
20.8240.3120.35880.6379-0.06510.55930.18790.0287-0.0074-0.3123-0.2177-0.0747-0.38980.02900.3973-0.0024-0.00350.3365-0.00680.313334.571833.3989132.6355
30.24240.19840.54431.24250.8171.27840.25840.2205-0.0721-0.2687-0.28650.0352-0.357-0.4089-0.00010.31430.155-0.02720.26390.0080.244123.293119.1399100.0956
40.3080.2696-0.1831.25130.13471.15640.0434-0.1225-0.03350.1056-0.0912-0.11510.20460.093600.24380.0457-0.02010.17760.04990.240635.71325.4382124.4548
50.2265-0.3629-0.03590.55410.14910.5444-0.03490.250.2268-0.20980.1449-0.085-0.4258-0.134800.4205-0.0982-0.00020.290.04420.292574.327266.591864.8015
60.3963-0.1612-0.03740.33660.22340.53-0.2182-0.3884-0.06020.11310.18170.0706-0.0075-0.3692-00.2225-0.00960.02010.36180.01570.307655.324850.035864.1451
70.35680.15430.32160.66780.31091.4941-0.2042-0.0824-0.03010.32290.1835-0.0035-0.412-0.1544-0.00010.25120.105-0.00740.2075-0.03060.256271.748857.813496.6883
81.467-0.1017-0.30030.1452-0.20691.5928-0.1002-0.0093-0.1573-0.07030.0955-0.01720.17480.3757-00.22210.03270.03610.2925-0.05210.252282.325942.673472.3157
90.32450.0479-0.12260.61380.70030.90480.1183-0.10920.01750.0738-0.20640.0047-0.049-0.89900.1612-0.05080.04990.77120.0340.29435.365845.328936.9188
100.88150.0650.5610.405-0.08250.63590.01350.2757-0.0277-0.1443-0.1474-0.3489-0.238-0.1265-00.3292-0.0171-0.00370.2850.05080.205656.198459.368637.12
110.7737-0.38320.60920.64220.09741.8480.34310.3090.0692-0.4658-0.4108-0.0611-0.1465-0.5975-00.4920.2534-0.06310.4229-0.04660.27444.233545.07174.9512
120.39130.10010.76541.16240.56713.22910.2838-0.1116-0.0298-0.0137-0.1362-0.15090.7817-0.2349-00.3592-0.037-0.10260.19780.03790.215656.642631.063529.1756
130.3312-0.28930.14350.6445-0.08790.7505-0.0805-0.0133-0.0316-0.08820.1582-0.0941-0.6787-0.069500.628-0.10860.04850.3083-0.00540.336494.215592.3131-30.711
140.4274-0.02310.05040.58270.6390.6939-0.1438-0.2364-0.29460.1206-0.03670.0723-0.1882-0.096-00.1840.01120.00860.3909-0.04530.241375.869375.15-30.9266
150.2267-0.23620.40130.70460.35231.8128-0.3102-0.2699-0.03060.4280.33170.0137-0.7278-0.0131-00.46460.222-0.03170.3313-0.06770.257492.489783.57641.246
161.3136-0.1968-0.04280.49270.87413.0856-0.1489-0.0798-0.09790.00940.3969-0.02240.061.031500.15430.00050.00360.4932-0.14610.248103.358168.3737-22.9926
170.0162-0.0236-0.00580.03290.00820.0098-0.2169-0.28650.2964-0.0068-0.55950.546-0.479-0.1778-01.4420.7405-0.35021.0419-0.18620.842316.360836.5055125.3768
180.53440.36870.55870.25060.35230.588-0.1311-0.16810.0304-0.53150.068-0.07680.05970.2106-00.4245-0.01410.09320.25040.04260.339435.067829.4598111.435
190.0187-0.0247-0.00590.03290.00460.0051-0.9535-0.50470.42960.0425-0.2195-0.3942-0.772-0.8184-00.88780.4483-0.0910.8299-0.22420.664856.325368.454371.4132
200.81520.51660.75590.34710.50440.7135-0.1555-0.8792-0.06560.01160.0512-0.02990.0279-0.0471-00.27110.05570.09050.49310.09180.348459.076748.642585.3481
210.0168-0.0126-0.01440.01050.00910.0155-0.2417-0.05160.4318-0.3644-0.44220.3903-0.1631-0.0991-01.35040.7623-0.08181.1229-0.0920.83338.703560.372730.4943
220.74240.45481.09620.25010.63571.5692-0.1233-0.1636-0.0127-0.6385-0.0106-0.0215-0.28890.1647-00.6301-0.01380.07730.42140.01860.319756.270354.949616.0667
230.0148-0.01250.00120.0263-0.01540.0124-0.6163-0.2620.5639-0.0198-0.23380.3538-0.6015-0.4107-00.8580.3563-0.13870.6821-0.09350.612378.784592.4248-24.2999
241.03480.35641.17640.51330.84111.7779-0.2773-1.1003-0.04970.06620.1016-0.008-0.1702-0.5258-00.40130.1010.05670.8310.10510.344680.177574.0614-9.8944
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain A and (resid 1:25 or resid 39:65 or resid 153:180 or resid 269:284)
2X-RAY DIFFRACTION2chain A and resid 102:152
3X-RAY DIFFRACTION3chain A and (resid 26:38 or resid 369:461)
4X-RAY DIFFRACTION4chain A and (resid 66:101 or resid 181:268 or resid 285:368)
5X-RAY DIFFRACTION5chain E and (resid 1:25 or resid 39:65 or resid 153:180 or resid 269:284)
6X-RAY DIFFRACTION6chain E and resid 102:152
7X-RAY DIFFRACTION7chain E and (resid 26:38 or resid 369:461)
8X-RAY DIFFRACTION8chain E and (resid 66:101 or resid 181:268 or resid 285:368)
9X-RAY DIFFRACTION9chain I and (resid 1:25 or resid 39:65 or resid 153:180 or resid 269:284)
10X-RAY DIFFRACTION10chain I and resid 102:152
11X-RAY DIFFRACTION11chain I and (resid 26:38 or resid 369:461)
12X-RAY DIFFRACTION12chain I and (resid 66:101 or resid 181:268 or resid 285:368)
13X-RAY DIFFRACTION13chain M and (resid 1:25 or resid 39:65 or resid 153:180 or resid 269:284)
14X-RAY DIFFRACTION14chain M and resid 102:152
15X-RAY DIFFRACTION15chain M and (resid 26:38 or resid 369:461)
16X-RAY DIFFRACTION16chain M and (resid 66:101 or resid 181:268 or resid 285:368)
17X-RAY DIFFRACTION17(chain B and resid 595:599) or (chain D and resid 1:4)
18X-RAY DIFFRACTION18(chain B and resid 600:613) or (chain C and resid 688:702)
19X-RAY DIFFRACTION19(chain F and resid 595:599) or (chain H and resid 1:4)
20X-RAY DIFFRACTION20(chain F and resid 600:613) or (chain G and resid 688:702)
21X-RAY DIFFRACTION21(chain J and resid 596:599) or (chain L and resid 1:3)
22X-RAY DIFFRACTION22(chain J and resid 600:613) or (chain K and resid 688:702)
23X-RAY DIFFRACTION23(chain N and resid 596:599) or (chain P and resid 1:3)
24X-RAY DIFFRACTION24(chain N and resid 600:613) or (chain O and resid 688:702)

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