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- PDB-3ol6: Poliovirus polymerase elongation complex -

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Basic information

Entry
Database: PDB / ID: 3ol6
TitlePoliovirus polymerase elongation complex
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*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
ISOPROPYL ALCOHOL / RNA / RNA (> 10) / Genome polyprotein
Similarity search - Component
Biological speciesHuman poliovirus 1
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 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: RNA (5'-R(*GP*CP*CP*CP*GP*GP*AP*CP*GP*AP*GP*AP*GP*A)-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*A)-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)279,54336
Polymers278,31916
Non-polymers1,22320
Water13,673759
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*A)-3')
D: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,94610
Polymers69,5804
Non-polymers3666
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*A)-3')
H: RNA (5'-R(*GP*GP*GP*AP*GP*AP*UP*GP*A)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,8268
Polymers69,5804
Non-polymers2464
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*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)69,8869
Polymers69,5804
Non-polymers3065
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)69,8869
Polymers69,5804
Non-polymers3065
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)60.395, 60.410, 191.430
Angle α, β, γ (deg.)83.72, 83.69, 77.85
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, 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*A)-3')


Mass: 4563.828 Da / Num. of mol.: 4 / 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
#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 , 3 types, 779 molecules

#5: Chemical
ChemComp-ZN / ZINC ION


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


Mass: 60.095 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C3H8O / Comment: alkaloid*YM
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 759 / 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: 2.43 Å3/Da / Density % sol: 49.36 %
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: May 24, 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: 2.3→40.27 Å / Num. obs: 112942 / % possible obs: 97.1 % / Redundancy: 2.09 % / Rmerge(I) obs: 0.073 / Net I/σ(I): 5.8
Reflection shellResolution: 2.3→2.38 Å / Redundancy: 1.91 % / Rmerge(I) obs: 0.495 / Mean I/σ(I) obs: 1.4 / % possible all: 96.4

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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: 2.5→38.622 Å / SU ML: 0.4 / Cross valid method: THROUGHOUT / σ(F): 0.01 / Stereochemistry target values: Engh & Huber
Details: WHILE STRUCTURE FACTOR FILE CONTAINS DATA TO 2.30 A RESOLUTION, DATA WERE REFINED TO 2.50 A
RfactorNum. reflection% reflectionSelection details
Rfree0.2688 4278 5.03 %5% random
Rwork0.2116 ---
obs0.2146 85118 93.94 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 51.248 Å2 / ksol: 0.333 e/Å3
Displacement parametersBiso mean: 60.0349 Å2
Baniso -1Baniso -2Baniso -3
1-4.4844 Å24.0547 Å22.8808 Å2
2--0.2494 Å2-0.0586 Å2
3----4.7338 Å2
Refinement stepCycle: LAST / Resolution: 2.5→38.622 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14788 3014 68 759 18629
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00918560
X-RAY DIFFRACTIONf_angle_d1.16225778
X-RAY DIFFRACTIONf_dihedral_angle_d16.7717296
X-RAY DIFFRACTIONf_chiral_restr0.082920
X-RAY DIFFRACTIONf_plane_restr0.0052748
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A3698X-RAY DIFFRACTIONPOSITIONAL
12E3698X-RAY DIFFRACTIONPOSITIONAL0.029
21I3698X-RAY DIFFRACTIONPOSITIONAL
22M3698X-RAY DIFFRACTIONPOSITIONAL0.023
31B361X-RAY DIFFRACTIONPOSITIONAL
32F361X-RAY DIFFRACTIONPOSITIONAL0.019
41J381X-RAY DIFFRACTIONPOSITIONAL
42N381X-RAY DIFFRACTIONPOSITIONAL0.02
51C303X-RAY DIFFRACTIONPOSITIONAL
52G303X-RAY DIFFRACTIONPOSITIONAL0.021
61K303X-RAY DIFFRACTIONPOSITIONAL
62O303X-RAY DIFFRACTIONPOSITIONAL0.019
71D68X-RAY DIFFRACTIONPOSITIONAL
72H68X-RAY DIFFRACTIONPOSITIONAL0.006
81L91X-RAY DIFFRACTIONPOSITIONAL
82P91X-RAY DIFFRACTIONPOSITIONAL0.007
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.5-2.52840.46811410.4292634X-RAY DIFFRACTION90
2.5284-2.55810.47331350.42892521X-RAY DIFFRACTION90
2.5581-2.58930.4821400.37872564X-RAY DIFFRACTION90
2.5893-2.62210.45621230.37952699X-RAY DIFFRACTION90
2.6221-2.65660.4731340.39512469X-RAY DIFFRACTION90
2.6566-2.6930.48871310.36532557X-RAY DIFFRACTION90
2.693-2.73140.46251120.3462685X-RAY DIFFRACTION91
2.7314-2.77220.35911290.32742589X-RAY DIFFRACTION91
2.7722-2.81550.40541400.32852653X-RAY DIFFRACTION92
2.8155-2.86170.39961190.30642761X-RAY DIFFRACTION93
2.8617-2.9110.37761300.28232624X-RAY DIFFRACTION93
2.911-2.96390.38361360.27492659X-RAY DIFFRACTION94
2.9639-3.02090.36821470.25892807X-RAY DIFFRACTION94
3.0209-3.08250.30171490.24082643X-RAY DIFFRACTION95
3.0825-3.14950.29181690.23662728X-RAY DIFFRACTION95
3.1495-3.22270.29751380.24332713X-RAY DIFFRACTION96
3.2227-3.30330.28451600.22662785X-RAY DIFFRACTION96
3.3033-3.39260.26311630.22362730X-RAY DIFFRACTION96
3.3926-3.49230.30051560.21732665X-RAY DIFFRACTION94
3.4923-3.6050.30481540.20352793X-RAY DIFFRACTION97
3.605-3.73370.2551450.18322732X-RAY DIFFRACTION95
3.7337-3.88310.23431440.17822720X-RAY DIFFRACTION96
3.8831-4.05960.21871590.15552767X-RAY DIFFRACTION95
4.0596-4.27340.17741410.14422833X-RAY DIFFRACTION98
4.2734-4.54080.19181480.13952757X-RAY DIFFRACTION98
4.5408-4.89070.17111420.14662810X-RAY DIFFRACTION98
4.8907-5.38170.20411450.1612801X-RAY DIFFRACTION97
5.3817-6.15780.22071490.18162753X-RAY DIFFRACTION96
6.1578-7.74780.23561580.19032795X-RAY DIFFRACTION97
7.7478-38.62610.25761410.21012593X-RAY DIFFRACTION91
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)
10.5983-0.83180.06470.98140.10010.46240.134-0.329-0.09290.33150.08270.4174-0.1331-0.709400.2871-0.06360.06340.63060.07150.346413.356318.2027131.2648
20.41550.12530.42370.5216-0.05470.69450.059-0.13670.1-0.2479-0.0499-0.0478-0.1873-0.131300.3065-0.0019-0.00870.1625-0.02020.243133.764632.927132.0259
30.6631-0.48770.94590.7850.41521.44630.19670.1040.023-0.2852-0.14660.0176-0.1441-0.20380.00110.21790.0884-0.04250.14580.020.170423.109518.867999.7408
40.4331-0.0277-0.08470.6980.30741.12270.094-0.0631-0.06990.0329-0.0429-0.11050.2459-0.044600.2863-0.0165-0.06160.10620.0340.213635.24144.8275124.0005
50.6384-0.6130.1950.5602-0.0470.52180.06120.26360.3133-0.32680.1332-0.1991-0.7430.0122-00.5592-0.10850.10380.30870.0240.335473.631266.914764.9889
60.3502-0.068-0.02810.4280.20350.6101-0.1131-0.1101-0.0342-0.00530.11690.1309-0.1417-0.229900.20630.0214-0.0050.3162-0.01450.232854.93150.0764.2251
70.6285-0.2420.3320.58110.8661.2909-0.1359-0.18610.00680.18520.2060.0477-0.21530.02370.00090.17970.07780.00660.186-0.03150.155470.937557.499796.5077
80.8894-0.02440.00640.342-0.11541.038-0.02370.0611-0.1119-0.01350.1291-0.0362-0.00150.2806-00.11370.00920.0180.303-0.08990.219482.092542.696972.2349
90.5032-0.63-0.33810.74050.23710.6330.0825-0.2834-0.29740.09570.02660.1643-0.1491-0.715600.2712-0.0515-0.00120.69410.10070.41835.591445.329136.9652
100.62810.3170.33830.4715-0.31450.757-0.02670.040.0148-0.0033-0.0829-0.2536-0.3916-0.055200.2848-0.0181-0.03270.14910.01640.20756.264159.407537.0339
110.7591-0.5940.93410.56890.18591.53140.17770.0919-0.0231-0.3629-0.15990.0712-0.1079-0.3216-0.00550.26090.107-0.05660.1360.02170.16845.016845.19055.1244
120.67250.0950.52781.0491-0.0742.22990.2135-0.0571-0.1293-0.032-0.0549-0.09870.6253-0.0298-00.3257-0.0398-0.08460.10830.03440.255557.233831.046629.3109
130.4183-0.65890.26350.8825-0.44460.6885-0.02350.09770.1739-0.15880.0994-0.3176-0.6542-0.0269-00.5769-0.11730.09150.3119-0.00810.394394.563392.9894-30.227
140.3501-0.1351-0.37330.44880.32080.7142-0.0603-0.0339-0.23950.03430.02340.0314-0.0179-0.187500.16760.00770.00570.3413-0.03120.216776.441675.751-30.3015
150.4589-0.46920.33060.92260.84871.3767-0.2027-0.26060.03050.1990.2422-0.056-0.3759-0.0719-0.00050.20050.10260.0120.206-0.02680.165292.725183.72271.6073
161.0449-0.1595-0.30820.50810.59212.227-0.017-0.007-0.09040.00620.2151-0.08180.11880.6393-00.0804-0.0130.01950.3144-0.08920.2103103.964168.8171-22.591
170.02210.0009-0.01590.00020.00130.00760.04680.03340.1544-0.0853-0.39830.1117-0.4756-0.416-00.83750.3118-0.10750.6934-0.06670.518215.74736.5349124.8442
181.1199-0.03290.9291.25270.79911.1499-0.10770.01390.0563-0.41540.0108-0.0039-0.21350.1878-00.3173-0.01420.07260.15840.07040.238335.158229.4676110.5646
190.01540.00720.01590.00740.00420.0118-0.7577-0.05130.3380.1717-0.15210.2959-0.546-0.5613-00.73620.31520.03940.8783-0.08140.647855.196668.429371.3717
201.16650.40110.89170.76230.76310.9356-0.0186-0.4274-0.0602-0.0148-0.0947-0.0150.0924-0.189100.14250.04040.08010.35280.07440.279458.04347.966985.6734
210.0275-0.0134-0.02460.012-0.00480.0283-0.2488-0.17530.2003-0.5238-0.70430.3579-0.5136-0.2965-00.93660.3981-0.25430.6645-0.12320.519238.032962.645129.8277
221.08740.07381.13961.32491.34812.2234-0.08920.05290.0952-0.66250.0661-0.1134-0.55710.2382-00.3651-0.02670.08130.17330.06460.233457.41855.619615.7622
230.00390.0118-0.01110.0321-0.03090.0285-0.5986-0.16950.26820.0799-0.1817-0.1371-0.4876-0.3029-00.65970.3290.01540.7347-0.03130.564577.14194.2644-23.1349
241.10370.07621.10930.80250.92231.78130.0017-0.5849-0.09650.01-0.10580.05820.0664-0.6366-00.119-0.02340.07390.45550.05380.220479.911673.8318-9.0537
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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