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- PDB-3ola: Poliovirus polymerase elongation complex with 2'-deoxy-CTP -

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Basic information

Entry
Database: PDB / ID: 3ola
TitlePoliovirus polymerase elongation complex with 2'-deoxy-CTP
Components
  • DNA/RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*A)-D(P*C)-3')
  • 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*A)-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


picornain 2A / symbiont-mediated suppression of host mRNA export from nucleus / ribonucleoside triphosphate phosphatase activity / symbiont genome entry into host cell via pore formation in plasma membrane / picornain 3C / T=pseudo3 icosahedral viral capsid / host cell cytoplasmic vesicle membrane / cytoplasmic vesicle membrane / endocytosis involved in viral entry into host cell / nucleoside-triphosphate phosphatase ...picornain 2A / symbiont-mediated suppression of host mRNA export from nucleus / ribonucleoside triphosphate phosphatase activity / symbiont genome entry into host cell via pore formation in plasma membrane / picornain 3C / T=pseudo3 icosahedral viral capsid / host cell cytoplasmic vesicle membrane / cytoplasmic vesicle membrane / endocytosis involved in viral entry into host cell / nucleoside-triphosphate phosphatase / protein complex oligomerization / monoatomic ion channel activity / symbiont-mediated suppression of host gene expression / RNA helicase activity / induction by virus of host autophagy / RNA-directed RNA polymerase / viral RNA genome replication / cysteine-type endopeptidase activity / RNA-dependent RNA polymerase activity / virus-mediated perturbation of host defense response / DNA-templated transcription / virion attachment to host cell / structural molecule activity / proteolysis / RNA binding / ATP binding / metal ion binding
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) / Picornavirales 3C/3C-like protease domain / Picornavirales 3C/3C-like protease domain profile. / Peptidase C3A/C3B, picornaviral / 3C cysteine protease (picornain 3C) / 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
2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE / ISOPROPYL ALCOHOL / DI(HYDROXYETHYL)ETHER / DNA/RNA hybrid / DNA/RNA hybrid (> 10) / RNA / RNA (> 10) / Genome polyprotein
Similarity search - Component
Biological speciesHuman poliovirus 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.55 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 1.2Nov 8, 2017Group: Refinement description / Category: software / Item: _software.name
Revision 1.3Sep 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_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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_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: DNA/RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*A)-D(P*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: DNA/RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*A)-D(P*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*A)-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*A)-3')
P: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)281,19737
Polymers278,89816
Non-polymers2,29921
Water9,062503
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: DNA/RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*A)-D(P*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)70,41911
Polymers69,8694
Non-polymers5507
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: DNA/RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*A)-D(P*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)70,1158
Polymers69,8694
Non-polymers2464
Water543
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*A)-3')
L: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,43110
Polymers69,5804
Non-polymers8516
Water724
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*A)-3')
P: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,2338
Polymers69,5804
Non-polymers6534
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)60.562, 60.560, 192.832
Angle α, β, γ (deg.)83.57, 83.56, 77.59
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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RNA chain , 3 types, 10 molecules BFJNDHLPKO

#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
#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 was prepared by T7 RNA polymerase transcription followed by glmS ribozyme self-cleavage
#5: RNA chain RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*A)-3')


Mass: 4563.828 Da / Num. of mol.: 2 / Source method: obtained synthetically
Details: 5' portion was generated by chemical synthesis. The 3'-tetranucleotide was added to the RNA chain by poliovirus RNA-dependent RNA polymerase

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Protein / DNA/RNA hybrid , 2 types, 6 molecules AEIMCG

#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, RNA-directed RNA polymerase
#3: DNA/RNA hybrid DNA/RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*A)-D(P*C)-3')


Mass: 4853.009 Da / Num. of mol.: 2 / 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

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Non-polymers , 6 types, 524 molecules

#6: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#7: Chemical
ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL


Mass: 60.095 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C3H8O / Comment: alkaloid*YM
#8: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C4H10O3
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#10: Chemical ChemComp-DCP / 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE


Mass: 467.157 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C9H16N3O13P3
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 503 / 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: 49.81 %
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 12, 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: 2.35→47.71 Å / Num. obs: 106397 / % possible obs: 96.4 % / Redundancy: 1.96 % / Rmerge(I) obs: 0.086 / Net I/σ(I): 4.3
Reflection shellResolution: 2.35→2.43 Å / Redundancy: 1.81 % / Rmerge(I) obs: 0.583 / Mean I/σ(I) obs: 1.2 / % possible all: 93.6

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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: 2.55→46.709 Å / SU ML: 0.48 / σ(F): 2.01 / Phase error: 36.28 / Stereochemistry target values: ML
Details: WHILE STRUCTURE FACTOR FILE CONTAINS DATA TO 2.35 A RESOLUTION, DATA WERE REFINED TO 2.55 A. THE GAMMA-PHOSPHATE OF THE DCP (2'-DEOXY-CYTIDINE TRIPHOSPHATE) MOLECULES WERE REMARK NOT MODELED ...Details: WHILE STRUCTURE FACTOR FILE CONTAINS DATA TO 2.35 A RESOLUTION, DATA WERE REFINED TO 2.55 A. THE GAMMA-PHOSPHATE OF THE DCP (2'-DEOXY-CYTIDINE TRIPHOSPHATE) MOLECULES WERE REMARK NOT MODELED DUE TO UNDEFINED DENSITY
RfactorNum. reflection% reflection
Rfree0.2835 4186 5.01 %
Rwork0.2259 --
obs0.2288 83504 96.73 %
Solvent computationShrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 61.929 Å2 / ksol: 0.322 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-2.3777 Å2-1.6932 Å25.2808 Å2
2--3.0128 Å23.4187 Å2
3----5.3905 Å2
Refinement stepCycle: LAST / Resolution: 2.55→46.709 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14788 3036 125 503 18452
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00918646
X-RAY DIFFRACTIONf_angle_d1.21625885
X-RAY DIFFRACTIONf_dihedral_angle_d16.9797346
X-RAY DIFFRACTIONf_chiral_restr0.0782930
X-RAY DIFFRACTIONf_plane_restr0.0062752
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A3698X-RAY DIFFRACTIONPOSITIONAL
12E3698X-RAY DIFFRACTIONPOSITIONAL0.065
21I3698X-RAY DIFFRACTIONPOSITIONAL
22M3698X-RAY DIFFRACTIONPOSITIONAL0.026
31B357X-RAY DIFFRACTIONPOSITIONAL
32F357X-RAY DIFFRACTIONPOSITIONAL0.016
41J377X-RAY DIFFRACTIONPOSITIONAL
42N377X-RAY DIFFRACTIONPOSITIONAL0.019
51C322X-RAY DIFFRACTIONPOSITIONAL
52G322X-RAY DIFFRACTIONPOSITIONAL0.019
61K303X-RAY DIFFRACTIONPOSITIONAL
62O303X-RAY DIFFRACTIONPOSITIONAL0.018
71D68X-RAY DIFFRACTIONPOSITIONAL
72H68X-RAY DIFFRACTIONPOSITIONAL0.007
81L91X-RAY DIFFRACTIONPOSITIONAL
82P91X-RAY DIFFRACTIONPOSITIONAL0.008
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.55-2.5790.51961250.44812551X-RAY DIFFRACTION95
2.579-2.60930.41171330.41432664X-RAY DIFFRACTION94
2.6093-2.64110.48851370.42872587X-RAY DIFFRACTION95
2.6411-2.67460.50341330.4522539X-RAY DIFFRACTION95
2.6746-2.70980.46961250.42332674X-RAY DIFFRACTION95
2.7098-2.74690.43251160.37722701X-RAY DIFFRACTION96
2.7469-2.78610.3641220.36152605X-RAY DIFFRACTION96
2.7861-2.82770.42641360.35682559X-RAY DIFFRACTION96
2.8277-2.87190.38461170.32582766X-RAY DIFFRACTION97
2.8719-2.9190.38951370.29872606X-RAY DIFFRACTION96
2.919-2.96930.39511250.29142611X-RAY DIFFRACTION97
2.9693-3.02330.41661430.282735X-RAY DIFFRACTION97
3.0233-3.08140.30741390.24282584X-RAY DIFFRACTION98
3.0814-3.14430.29951560.25022697X-RAY DIFFRACTION97
3.1443-3.21260.32091500.26192660X-RAY DIFFRACTION98
3.2126-3.28740.34171460.2522613X-RAY DIFFRACTION97
3.2874-3.36950.3151710.23152726X-RAY DIFFRACTION98
3.3695-3.46060.25311530.21732539X-RAY DIFFRACTION97
3.4606-3.56240.29181470.20762755X-RAY DIFFRACTION98
3.5624-3.67740.27461520.19812573X-RAY DIFFRACTION98
3.6774-3.80870.26361430.1992739X-RAY DIFFRACTION98
3.8087-3.96110.27551480.18492646X-RAY DIFFRACTION97
3.9611-4.14130.22271420.16572653X-RAY DIFFRACTION98
4.1413-4.35950.19251390.14892728X-RAY DIFFRACTION98
4.3595-4.63240.19391380.13742689X-RAY DIFFRACTION98
4.6324-4.98970.20261410.14272707X-RAY DIFFRACTION98
4.9897-5.49120.19351460.17252695X-RAY DIFFRACTION99
5.4912-6.28410.28571310.25862632X-RAY DIFFRACTION97
6.2841-7.91110.32521520.27552657X-RAY DIFFRACTION98
7.9111-46.71710.30971430.24742427X-RAY DIFFRACTION89
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)
10.4768-0.11560.53750.35930.18530.50010.2492-0.4791-0.19340.3256-0.02110.2019-0.0657-0.8388-00.3885-0.10720.03360.71690.05190.399113.102118.6896132.017
20.41570.35420.22160.78530.30020.67480.00440.0820.0082-0.3216-0.09230.0319-0.2397-0.2566-00.3909-0.058-0.02180.2783-0.01530.297233.769233.0843132.654
30.8547-0.5820.7310.98790.28641.09390.15490.23830.0229-0.2799-0.1198-0.0104-0.1034-0.2977-00.36450.0698-0.02210.3139-0.00990.320622.950418.9996100.1328
40.56550.1587-0.23521.16480.32181.71230.0639-0.0854-0.07710.09-0.0329-0.10010.2698-0.06300.377-0.0085-0.04460.21770.03020.313335.11714.8885124.5613
50.387-0.27250.23860.50230.08330.6461-0.03970.42680.2259-0.33070.2687-0.2362-0.6760.0452-00.7251-0.19130.05680.5530.01730.432473.49267.242364.8897
60.53190.08470.13250.50250.52890.8269-0.1264-0.2828-0.01840.08820.09670.2073-0.2575-0.341500.22580.0044-0.00640.34680.00420.234454.987550.152864.249
70.832-0.43480.08510.88160.73631.1799-0.1256-0.1682-0.04410.37120.12160.1348-0.2192-0.010700.29510.06650.01780.2769-0.02520.287971.072957.681696.7704
81.8811-0.0215-0.25720.76-0.32431.4899-0.03040.1322-0.1205-0.0870.0976-0.0296-0.10990.301500.17720.01290.03070.3168-0.05850.272282.231942.771472.3395
90.548-0.25790.04390.96880.38060.56210.1433-0.3543-0.15170.1070.03560.1302-0.1493-1.042100.227-0.0645-0.00080.79490.10350.332635.351245.224336.7819
100.5350.2565-0.19950.6739-0.28940.33550.14810.1401-0.117-0.2155-0.0766-0.2501-0.4532-0.03800.3429-0.01380.0210.20360.0330.25456.199359.235936.8768
111.0424-0.29860.89120.7120.10231.49660.14270.28240.0052-0.4418-0.09610.0263-0.0394-0.3817-00.38170.098-0.0260.3314-0.00210.313944.961145.02734.7821
120.3843-0.23120.47060.59070.2532.68320.1326-0.0844-0.09210.01650.0183-0.11160.7509-0.1093-00.4008-0.0592-0.07460.14950.02830.287457.01330.794529.1668
130.5119-0.51660.17310.8805-0.33410.5730.12090.0650.1015-0.28080.1598-0.31-1.04690.008600.7753-0.16690.1060.3406-0.01320.401494.750992.9829-30.7016
140.4112-0.0361-0.15530.58280.25450.4656-0.0466-0.248-0.16860.20660.1557-0.1356-0.1985-0.41900.21110.00310.01390.3431-0.01620.214876.586275.6344-30.79
150.3875-0.3307-0.01240.98250.76181.6718-0.1559-0.2853-0.06030.34110.19030.0863-0.31510.060100.32470.0891-0.01540.2875-0.03970.27692.884283.55471.3002
161.1294-0.1166-0.70150.77140.49932.47540.01660.0096-0.105-0.11040.2091-0.07820.00490.753900.1847-0.01060.03090.403-0.11030.3557104.187268.7246-23.0897
170.01240.0078-0.01330.0051-0.00310.00240.07210.42070.0369-0.2306-0.1761-0.0552-0.2616-0.1045-00.89130.2535-0.15750.59380.17220.622815.736336.6455125.2826
180.32210.19370.48080.80951.2291.4526-0.01120.01480.1807-0.3720.27710.0145-0.50720.023-00.5617-0.08250.13020.3680.050.53234.533728.9804111.44
190.0008-0.0032-0.00090.001-0.0042-0.0027-0.2046-0.39170.14480.3292-0.2867-0.0632-0.05390.1928-00.72080.0420.18350.9362-0.20811.080155.369168.53271.5979
200.91190.14511.15270.88270.68641.4080.2699-0.36210.11910.1351-0.07770.2013-0.1471-0.3351-00.3265-0.03570.11790.49470.03980.530358.840148.513185.4517
210.0128-0.0026-0.0194-0.00070.0010.0218-0.63390.06130.1279-0.7774-0.60640.4954-0.0859-0.3685-01.03620.352-0.25050.71690.04560.69437.914762.483629.5944
220.40110.09510.28681.13831.57681.70030.0444-0.0820.126-0.66330.3307-0.2513-0.72990.0761-00.5726-0.12270.15110.3459-0.00160.461757.109955.372715.6052
230.0099-0.0175-0.0120.0093-0.0130.0324-0.7934-0.55830.4266-0.2196-0.4288-0.1336-0.1117-0.0384-00.83570.2253-0.03560.9887-0.24020.85677.298394.193-23.5398
241.17740.02831.44890.68790.16491.49250.1302-0.569-0.10210.07620.06440.25960.0319-0.625900.3509-0.05110.10280.53250.0550.487280.176773.9152-9.5367
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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