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- PDB-3k77: X-ray crystal structure of XRCC1 -

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Open data


ID or keywords:

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Basic information

Entry
Database: PDB / ID: 3k77
TitleX-ray crystal structure of XRCC1
ComponentsDNA repair protein XRCC1
KeywordsPROTEIN BINDING / xrcc1 / base excision repair / scaffolding protein / DNA damage / DNA repair / Nucleus / Phosphoprotein / Polymorphism / Ubl conjugation
Function / homology
Function and homology information


3' overhang single-stranded DNA endodeoxyribonuclease activity / oxidized DNA binding / positive regulation of DNA ligase activity / telomeric DNA-containing double minutes formation / ERCC4-ERCC1 complex / negative regulation of protection from non-homologous end joining at telomere / ADP-D-ribose modification-dependent protein binding / negative regulation of protein ADP-ribosylation / poly-ADP-D-ribose binding / positive regulation of single strand break repair ...3' overhang single-stranded DNA endodeoxyribonuclease activity / oxidized DNA binding / positive regulation of DNA ligase activity / telomeric DNA-containing double minutes formation / ERCC4-ERCC1 complex / negative regulation of protection from non-homologous end joining at telomere / ADP-D-ribose modification-dependent protein binding / negative regulation of protein ADP-ribosylation / poly-ADP-D-ribose binding / positive regulation of single strand break repair / voluntary musculoskeletal movement / replication-born double-strand break repair via sister chromatid exchange / cerebellum morphogenesis / single strand break repair / HDR through MMEJ (alt-NHEJ) / response to hydroperoxide / Resolution of AP sites via the single-nucleotide replacement pathway / APEX1-Independent Resolution of AP Sites via the Single Nucleotide Replacement Pathway / site of DNA damage / Gap-filling DNA repair synthesis and ligation in GG-NER / response to organic substance / hippocampus development / base-excision repair / double-strand break repair via nonhomologous end joining / Gap-filling DNA repair synthesis and ligation in TC-NER / chromosome, telomeric region / response to hypoxia / response to xenobiotic stimulus / chromatin / nucleolus / enzyme binding / nucleoplasm / nucleus
Similarity search - Function
DNA-repair protein Xrcc1, N-terminal / XRCC1, first (central) BRCT domain / XRCC1 N terminal domain / BRCT domain, a BRCA1 C-terminus domain / BRCA1 C Terminus (BRCT) domain / Galactose-binding domain-like / breast cancer carboxy-terminal domain / BRCT domain profile. / BRCT domain / BRCT domain superfamily ...DNA-repair protein Xrcc1, N-terminal / XRCC1, first (central) BRCT domain / XRCC1 N terminal domain / BRCT domain, a BRCA1 C-terminus domain / BRCA1 C Terminus (BRCT) domain / Galactose-binding domain-like / breast cancer carboxy-terminal domain / BRCT domain profile. / BRCT domain / BRCT domain superfamily / Galactose-binding-like domain superfamily / Jelly Rolls / Sandwich / Mainly Beta
Similarity search - Domain/homology
DNA repair protein XRCC1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.597 Å
AuthorsCuneo, M.J. / London, R.E.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2010
Title: Oxidation state of the XRCC1 N-terminal domain regulates DNA polymerase beta binding affinity.
Authors: Cuneo, M.J. / London, R.E.
History
DepositionOct 12, 2009Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 28, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Nov 1, 2017Group: Refinement description / Category: software
Revision 1.3Sep 6, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_ref_seq_dif
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_ref_seq_dif.details

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA repair protein XRCC1
B: DNA repair protein XRCC1
C: DNA repair protein XRCC1
D: DNA repair protein XRCC1
E: DNA repair protein XRCC1
F: DNA repair protein XRCC1
G: DNA repair protein XRCC1
H: DNA repair protein XRCC1


Theoretical massNumber of molelcules
Total (without water)143,7468
Polymers143,7468
Non-polymers00
Water2,198122
1
A: DNA repair protein XRCC1


Theoretical massNumber of molelcules
Total (without water)17,9681
Polymers17,9681
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: DNA repair protein XRCC1


Theoretical massNumber of molelcules
Total (without water)17,9681
Polymers17,9681
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: DNA repair protein XRCC1


Theoretical massNumber of molelcules
Total (without water)17,9681
Polymers17,9681
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: DNA repair protein XRCC1


Theoretical massNumber of molelcules
Total (without water)17,9681
Polymers17,9681
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
5
E: DNA repair protein XRCC1


Theoretical massNumber of molelcules
Total (without water)17,9681
Polymers17,9681
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
6
F: DNA repair protein XRCC1


Theoretical massNumber of molelcules
Total (without water)17,9681
Polymers17,9681
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
7
G: DNA repair protein XRCC1


Theoretical massNumber of molelcules
Total (without water)17,9681
Polymers17,9681
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
8
H: DNA repair protein XRCC1


Theoretical massNumber of molelcules
Total (without water)17,9681
Polymers17,9681
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)64.451, 89.302, 93.178
Angle α, β, γ (deg.)90.000, 90.030, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
71G
81H

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: PRO / Beg label comp-ID: PRO / End auth comp-ID: PRO / End label comp-ID: PRO / Auth seq-ID: 2 - 153 / Label seq-ID: 2 - 153

Dom-IDSelection detailsAuth asym-IDLabel asym-ID
1chain A and (resseq 2:153 )AA
2chain B and (resseq 2:153 )BB
3chain C and (resseq 2:153 )CC
4chain D and (resseq 2:153 )DD
5chain E and (resseq 2:153 )EE
6chain F and (resseq 2:153 )FF
7chain G and (resseq 2:153 )GG
8chain H and (resseq 2:153 )HH

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Components

#1: Protein
DNA repair protein XRCC1 / / X-ray repair cross-complementing protein 1


Mass: 17968.193 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Strain: Human / Gene: XRCC1 / Plasmid: pET21a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-DE3 / References: UniProt: P18887
#2: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 122 / 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: 1.87 Å3/Da / Density % sol: 34.06 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: 25-30% PEG 3350, 0.2-0.3M MgCl2, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
DetectorType: RIGAKU SATURN 92 / Detector: CCD / Date: Oct 30, 2008
RadiationMonochromator: MIRRORS / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
Reflection twinOperator: h,-k,-l / Fraction: 0.394
ReflectionResolution: 2.6→30 Å / Num. all: 89046 / Num. obs: 32158 / % possible obs: 98.3 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 3.8 / Redundancy: 2.8 % / Rmerge(I) obs: 0.11 / Χ2: 1.622 / Net I/σ(I): 11.9
Reflection shellResolution: 2.6→2.69 Å / Redundancy: 2.7 % / Rmerge(I) obs: 0.351 / Mean I/σ(I) obs: 3.8 / Num. unique all: 3186 / Rsym value: 0.351 / Χ2: 2.15 / % possible all: 97.7

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
PHENIXrefinement
PDB_EXTRACT3.005data extraction
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3K75

3k75


Resolution: 2.597→29.336 Å / Occupancy max: 1 / Occupancy min: 0.17 / FOM work R set: 0.743 / σ(F): 1.34 / σ(I): 3.8 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflectionSelection details
Rfree0.237 1652 5.15 %RANDOM
Rwork0.2 ---
obs0.202 32108 98 %-
all-89046 --
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 30.982 Å2 / ksol: 0.355 e/Å3
Displacement parametersBiso max: 154.03 Å2 / Biso mean: 39.015 Å2 / Biso min: 1.43 Å2
Baniso -1Baniso -2Baniso -3
1--3.564 Å20 Å2-1.642 Å2
2--4.304 Å20 Å2
3----9.469 Å2
Refinement stepCycle: LAST / Resolution: 2.597→29.336 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9355 0 0 122 9477
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0079564
X-RAY DIFFRACTIONf_angle_d0.97212915
X-RAY DIFFRACTIONf_chiral_restr0.0641411
X-RAY DIFFRACTIONf_plane_restr0.0051690
X-RAY DIFFRACTIONf_dihedral_angle_d23.5025965
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A1172X-RAY DIFFRACTIONPOSITIONAL0.045
12B1172X-RAY DIFFRACTIONPOSITIONAL0.045
13C1160X-RAY DIFFRACTIONPOSITIONAL0.038
14D1159X-RAY DIFFRACTIONPOSITIONAL0.042
15E1160X-RAY DIFFRACTIONPOSITIONAL0.041
16F1172X-RAY DIFFRACTIONPOSITIONAL0.044
17G1165X-RAY DIFFRACTIONPOSITIONAL0.043
18H1162X-RAY DIFFRACTIONPOSITIONAL0.041
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 16 / % reflection obs: 98 %

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all
2.597-2.6530.3751020.33617951897
2.653-2.7150.341950.29219322027
2.715-2.7830.3361090.28118962005
2.783-2.8580.3521070.29518771984
2.858-2.9420.317930.28219372030
2.942-3.0370.3461070.28218521959
3.037-3.1450.258940.22719602054
3.145-3.2710.2271130.19319022015
3.271-3.4190.215930.16619512044
3.419-3.5990.1821030.16319252028
3.599-3.8250.2051060.18519282034
3.825-4.1190.257920.17718571949
4.119-4.5320.204960.14218801976
4.532-5.1850.1991070.16919052012
5.185-6.5210.1991100.19319452055
6.521-29.3370.1791030.17719362039
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)
10.44360.1589-0.19990.76060.4123.5237-0.3665-0.04470.16340.25230.30590.00190.5952-0.33780.16780.03820.0478-0.01610.10350.01640.063420.427514.708716.461
20.0465-0.0475-0.0506-0.0898-0.0699-0.033-0.1454-0.15440.09520.3089-0.3337-0.0609-0.46660.07320.0010.1232-0.03180.05370.60220.13320.454421.177213.198526.5481
30.08910.09970.1304-0.0181-0.0503-0.02240.36960.6402-0.8217-0.23580.4012-0.16120.19540.510.00510.21560.0224-0.16070.3078-0.05240.532124.83821.80113.6849
40.63530.02910.08170.2652-0.38280.4591-0.14810.11060.41570.2379-0.1655-0.05070.1567-0.1471-0.00150.13440.0711-0.01190.2104-0.010.195429.749218.199914.0628
50.00450.0086-0.0103-0.0254-0.0151-0.0059-0.1885-0.0476-0.1047-0.0649-0.161-0.03230.1264-0.1175-0.00081.5573-0.09980.23430.1272-0.08571.515828.372920.6727-0.5288
6-0.1888-0.2868-0.1811.97750.04860.0592-0.06760.29450.00690.30830.0522-0.29530.0421-0.0088-0.05470.05320.1043-0.03570.4057-0.05620.165537.95677.812518.0649
70.02750.0738-0.18540.27910.15680.9575-0.0370.0717-0.13350.17920.0021-0.09180.41230.3778-0.00430.063-0.0423-0.12660.26570.03940.523540.73421.556920.8683
80.7529-0.4332-0.33820.30260.29660.9177-0.0414-0.00050.30.09440.0965-0.05110.16680.14440.2384-0.0344-0.33120.1317-0.18960.34580.024333.201222.010111.1371
90.5565-0.33810.11581.07930.20610.4732-0.3011-0.23130.2051.12310.1734-0.18280.2796-0.15280.020.3259-0.075-0.05850.19210.02340.157431.224610.535818.6663
100.03140.06110.05450.141-0.0087-0.0277-0.1038-0.21140.31760.4961-0.2624-0.1431-0.0042-0.10650.00030.3832-0.2987-0.0860.69020.0840.165220.821126.747555.0878
11-0.022-0.05320.13850.23780.33930.16610.00020.05230.04550.0173-0.02580.07120.115-0.1721-0.16190.07380.1081-0.0525-0.53580.09930.116712.504412.990754.5076
120.03720.04670.10220.10980.03250.15420.2602-0.20830.29520.2821-0.0491-0.4588-0.48330.60380.00290.1746-0.1283-0.10950.3703-0.12660.43824.549613.614654.7591
130.6763-0.10550.00270.0779-0.19670.69480.06020.0615-0.07060.05580.0096-0.1612-0.11280.0723-0.00030.11560.06040.02380.152-0.04010.129214.337618.407645.911
14-0.2972-0.5277-0.11090.11710.7491.3416-0.0246-0.0687-0.0979-0.0008-0.05380.44290.238-0.0464-0.21531.19-0.0489-0.4212-0.17560.36511.20032.436628.642748.351
150.39060.2986-0.08780.2297-0.0268-0.0140.05110.3859-0.0735-0.1444-0.09490.48480.2133-0.10340.00030.21280.04580.0240.2965-0.01980.139715.359614.009136.2358
160.8446-0.3166-0.82880.06040.11330.68370.2015-0.47090.2491-0.03780.0533-0.1111-0.17420.37950.7904-0.4164-0.15330.08520.298-0.04950.188224.161216.042138.7639
17-0.04930.11460.17160.07890.1370.5493-0.21990.62960.1490.0834-0.1841-0.1125-0.44770.699-0.00420.50180.2786-0.03440.3777-0.07390.093317.472232.284837.3223
180.8454-1.441-0.66834.7027-0.05611.3820.07020.4056-0.00740.3402-0.1661-0.63960.08990.00330.00020.04930.00260.00280.05030.07070.064115.339117.768844.4804
190.1930.4027-0.12550.7639-0.17420.1481-0.27150.2840.0716-0.12920.3449-0.0952-0.045-0.1703-0.3085-0.4393-0.18560.4140.17780.0561-0.1421-4.169955.594829.8614
200.8791-1.0224-1.33731.11810.95511.4682-0.6106-0.189-0.343-0.1905-0.0843-0.01130.9094-0.1555-0.08390.37910.0652-0.00080.63830.08820.0158-3.340757.480219.8816
210.0883-0.3129-0.00951.4928-0.10720.3954-0.04970.07830.13460.188-0.2866-0.254-0.18210.2926-0.0074-0.1083-0.05720.31550.10040.02450.04491.242362.36634.8411
220.72490.1839-0.19911.8389-0.73861.43120.320.1895-0.11830.0413-0.09690.19840.13030.50540.00140.01560.1178-0.04170.1286-0.01010.13946.100650.303832.0894
230.4823-0.2243-0.39770.9368-0.55031.24020.0447-0.26720.21730.48390.3550.2296-0.19480.34630.08570.13520.02180.02620.22170.05390.143912.695460.426533.7598
240.04030.0486-0.0015-0.10460.0006-0.05640.07590.110.2432-0.6281-0.2012-0.3823-0.29850.30240.00020.2191-0.0215-0.05270.1544-0.00310.264812.125264.41921.6923
252.06170.65160.21770.6066-0.33120.20930.31360.5229-0.5156-0.2797-0.1813-0.44440.06720.4374-0.02830.46030.10320.06190.1376-0.02530.018916.687347.496528.308
260.6386-0.264-0.02931.1286-0.65450.88650.04920.1053-0.0127-0.118-0.2314-0.04130.17150.1241-0.19410.0624-0.0064-0.0327-0.03570.00730.18786.798857.481633.0003
270.9619-0.48371.1184-0.1503-0.12161.8703-0.08320.3761-0.1185-0.01270.0629-0.01570.4415-0.3310.23440.2251-0.29690.12190.38510.08860.03676.5844.832323.503
280.36340.81510.25164.02522.42052.19170.03830.20750.11720.32430.15810.4630.3877-0.1175-0.18940.0509-0.02440.0126-0.05960.2760.096927.40461.64121.0999
292.3453-0.58890.3550.1211-0.3396-0.18420.0121-0.64370.29030.45460.08650.2095-0.72570.2801-0.03760.3223-0.07960.020.1670.06120.191527.212456.393526.6376
300.9884-0.2841-0.88590.29050.2222.5043-0.0602-0.007-0.13160.1954-0.0757-0.0470.31960.444-0.25240.029-0.0958-0.0534-0.0838-0.00330.146635.304460.97320.4875
310.0145-0.03240.01570.04560.0079-0.00030.14810.10070.10570.060.32160.2066-0.112-0.03930.0021.35730.40370.10880.853-0.42011.269733.060969.57256.4973
320.94750.1912-0.09670.23280.45180.5101-0.37010.3676-0.61950.00750.289-0.1965-0.12530.4497-0.00090.195-0.0295-0.08510.15950.08560.284145.488556.098321.2184
332.2944-1.0703-1.01730.84480.93710.86290.21950.37070.02320.320.2063-0.33610.46130.32590.21680.08170.0061-0.1260.3973-0.166-0.044644.822362.07129.684
342.20990.5314-0.41160.3202-0.16880.39530.0435-0.30051.1220.38510.3403-0.1482-0.47470.07680.0330.5341-0.10660.00640.1756-0.13310.318941.291275.261320.8388
351.9577-2.4254-0.11514.8785-0.12610.1982-0.11020.2469-0.318-0.06380.03220.81630.15960.02590.01790.1856-0.0764-0.07170.148-0.07860.060640.504153.700416.6495
361.44340.10610.95740.0379-0.84640.5713-0.2462-0.0721-0.12370.42970.0071-0.477-0.2126-0.32260.18020.1456-0.4493-0.2299-0.1563-0.2753-0.10935.952662.568327.0825
370.06930.3066-0.9649-0.0489-0.12410.8910.1056-0.4981-0.16-0.0215-0.1199-0.20920.5054-0.6874-1.1479-0.2933-0.1872-0.34980.2133-0.08580.148218.151852.657412.7412
380.0022-0.0157-0.49220.14430.1876-0.3126-0.330.07050.14010.06880.12380.401-0.34250.11-0.21580.2041-0.2290.2576-0.00970.32430.939210.298350.510512.8835
390.96370.27272.13020.51060.48811.42280.0265-0.2710.1622-0.15630.1669-0.3458-0.7276-0.586-0.19560.26190.01710.04170.07140.13890.379718.102964.12598.0719
400.5196-0.08240.06150.23230.29090.83790.13930.0489-0.2130.20210.1237-0.19220.56850.07840.00380.2478-0.0579-0.0860.19160.00910.131819.241348.68973.2783
410.00580.00240.00980.0182-0.011-0.00440.0175-0.05090.15890.05410.00930.12420.00520.0544-0.00121.97640.73750.06730.82670.07921.225133.948646.48353.0012
421.610.1186-0.00530.7237-0.22950.25430.02020.69510.16630.13680.21270.0170.19050.2123-0.03130.1288-0.01050.00940.22030.03130.159217.643955.8421-5.5444
431.990.7427-1.7821.1635-0.64992.3170.38480.0750.24640.03350.34050.4928-0.0235-0.30010.3450.1113-0.0056-0.0706-0.00950.21160.17958.535663.0537-3.6562
440.09730.0343-0.05450.07190.0270.01260.3884-0.4179-0.53890.5792-0.29440.05390.78050.2586-0.00260.4098-0.0484-0.19340.3228-0.0720.45516.888640.7017-5.373
451.0907-0.09090.37860.7767-0.37211.59880.1463-0.3389-0.57340.1244-0.16680.1287-0.362-0.28580.78030.17020.042-0.09990.01230.0922-0.014117.628554.26842.3096
460.4357-0.34540.12353.3491.05140.94640.04660.25980.2353-0.41120.4289-0.302-0.04660.4461.1585-0.1055-0.10130.04860.14720.0632-0.0381-9.634952.607-8.082
472.31871.11722.92630.31621.23413.63990.3720.479-0.2095-0.06220.3665-0.35180.43040.7320.18430.2832-0.21220.08110.41950.2430.2060.072755.8011-8.0769
480.0310.1384-0.00750.0743-0.11190.45870.1901-0.14170.90730.06880.13290.25090.0405-0.30210.00350.21230.0712-0.04270.0963-0.01440.4372-14.484963.63330.1107
490.2357-0.28740.17880.5631-0.17670.40890.1623-0.2443-0.047-0.28420.04350.29080.2471-0.11420.03560.11890.14140.068-0.04410.00730.1224-14.296150.189-3.1316
500.1115-0.0006-0.0670.02780.09790.0508-0.39930.30210.1940.11040.4036-0.2750.84410.55370.00040.37840.1505-0.16530.2966-0.0360.3498-5.259739.0353-1.8273
510.2340.2655-0.2550.20510.02151.24640.03530.0386-0.5777-0.3949-0.0327-0.01660.110.4794-0.10150.19040.0320.04180.1134-0.06710.1797-9.526453.01355.5845
520.0247-0.0187-0.0386-0.01560.00530.00210.0932-0.13920.104-0.03740.00490.0541-0.0925-0.14390.00030.90090.3372-0.21850.9552-0.08960.8403-22.835741.1135-1.4963
530.2735-0.3218-0.1440.4442-0.13380.74290.0737-0.29970.08590.1809-0.1146-0.35580.1560.1724-0.00250.15120.016-0.00870.2175-0.05990.2093-6.096755.03919.9486
540.8288-0.18740.5375-0.07650.22051.2832-0.03080.1996-0.16090.28930.3274-0.38380.2293-0.0314-0.00050.2026-0.0191-0.03870.10660.0080.2582-9.022448.42043.8137
550.2065-0.6457-0.17340.57330.16930.1405-0.1465-0.1247-0.325-0.14390.15190.87-0.1945-0.1673-0.02870.3325-0.0959-0.03530.29360.02160.1685-12.40987.610625.4493
560.2070.36340.06520.43240.09070.02380.14880.17340.5180.27970.36740.46460.0111-0.1091-0.0020.30380.17490.12470.4247-0.03990.1172-12.954118.370823.2646
57-0.0232-0.0079-0.0096-0.01910.00540.02170.10560.11820.2165-0.01260.30440.3435-0.1371-0.047-0.0020.39450.0863-0.02470.3161-0.09040.1221-11.659410.340117.4639
582.97810.3917-0.16044.44412.57532.7696-0.32040.4443-0.2576-0.5595-0.27460.5956-0.17270.1149-0.28910.05420.0570.04950.26270.01690.0157-8.342118.895923.1964
590.0442-0.0508-0.0260.07610.01430.0152-0.03440.04240.17040.03060.12-0.1154-0.2117-0.27770.00090.5548-0.10670.11610.6068-0.00640.2303-1.678222.202433.508
600.5203-1.0804-0.05052.0417-0.46440.5691-0.3-0.0618-0.3654-0.19650.41110.49060.1962-0.38880.08940.1354-0.02390.00610.21310.0230.1272-4.51214.08125.6678
610.01170.01680.02470.02810.0217-0.0063-0.1620.01910.0307-0.0902-0.0290.09920.10920.07130.00020.90790.01440.23341.2602-0.49451.6022-6.16640.632840.2967
620.48310.41450.08855.2392-0.35320.5489-0.3259-0.1018-0.2472-0.52830.2869-0.78920.21830.03720.0230.09510.0152-0.05860.2431-0.0110.15445.891812.208522.9016
630.61760.3094-0.22371.4312-0.56620.7089-0.2266-0.1833-0.0874-0.2077-0.371-0.19020.61750.2316-0.2954-0.059-0.1557-0.20780.16430.00530.1057-0.78855.941925.3666
640.412-0.6919-0.22372.0081-0.18170.1409-0.3036-0.620.06720.21940.3353-0.8774-0.35870.90650.03530.1751-0.0862-0.00150.523-0.07610.177720.814863.596459.1357
650.39240.3650.42210.75370.39280.6987-0.0406-0.1356-0.204-0.35170.5507-1.5090.33450.79520.04020.0973-0.13840.11091.1665-0.16680.448428.170760.259659.7518
660.0742-0.08460.02750.2452-0.31930.082-0.21080.4779-0.6502-0.84320.25450.06720.73010.1307-0.00590.3645-0.13510.08530.92150.00190.266620.313350.15353.0841
670.0269-0.0581-0.01170.0472-0.05190.02860.2925-0.20450.8790.022-0.0581-0.0991-0.4234-0.4873-0.00310.4554-0.00170.12240.6357-0.14290.567318.220368.755755.2467
680.2008-0.08820.06130.60830.25930.37380.1638-0.22280.3057-0.4083-0.0014-0.4983-0.17630.00030.00750.30130.02710.01580.31580.04520.148222.21365.717847.2031
690.0019-0.0139-0.00970.05290.0241-0.0486-0.0288-0.09690.04930.32510.0337-0.0903-0.3188-0.1069-0.00090.8567-0.16320.09240.5675-0.15321.0985.836468.505349.6074
700.63740.08230.19251.3523-0.79890.99340.1131-0.45810.2646-0.0966-0.4002-0.4810.3783-0.2170.02220.1405-0.054-0.02460.16240.06750.249525.745556.436841.7904
710.9260.14870.6955-0.37460.15680.9271-0.17790.70540.6086-0.19830.0292-0.3778-0.8748-0.1686-0.04760.29360.07940.19280.35010.04020.480724.186473.265340.1632
721.03890.1042-0.30890.0674-0.02721.04330.0271-0.00460.00840.4914-0.1033-0.15310.0075-0.10450.00020.230.0193-0.10790.3488-0.06470.200822.014962.339548.9798
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 2:25)A2 - 25
2X-RAY DIFFRACTION2(chain A and resid 26:32)A26 - 32
3X-RAY DIFFRACTION3(chain A and resid 33:40)A33 - 40
4X-RAY DIFFRACTION4(chain A and resid 41:76)A41 - 76
5X-RAY DIFFRACTION5(chain A and resid 77:83)A77 - 83
6X-RAY DIFFRACTION6(chain A and resid 84:109)A84 - 109
7X-RAY DIFFRACTION7(chain A and resid 110:115)A110 - 115
8X-RAY DIFFRACTION8(chain A and resid 116:134)A116 - 134
9X-RAY DIFFRACTION9(chain A and resid 135:153)A135 - 153
10X-RAY DIFFRACTION10(chain B and resid 2:7)B2 - 7
11X-RAY DIFFRACTION11(chain B and resid 8:25)B8 - 25
12X-RAY DIFFRACTION12(chain B and resid 26:32)B26 - 32
13X-RAY DIFFRACTION13(chain B and resid 33:72)B33 - 72
14X-RAY DIFFRACTION14(chain B and resid 73:82)B73 - 82
15X-RAY DIFFRACTION15(chain B and resid 83:104)B83 - 104
16X-RAY DIFFRACTION16(chain B and resid 105:112)B105 - 112
17X-RAY DIFFRACTION17(chain B and resid 113:123)B113 - 123
18X-RAY DIFFRACTION18(chain B and resid 124:153)B124 - 153
19X-RAY DIFFRACTION19(chain C and resid 2:25)C2 - 25
20X-RAY DIFFRACTION20(chain C and resid 26:32)C26 - 32
21X-RAY DIFFRACTION21(chain C and resid 33:49)C33 - 49
22X-RAY DIFFRACTION22(chain C and resid 50:80)C50 - 80
23X-RAY DIFFRACTION23(chain C and resid 81:102)C81 - 102
24X-RAY DIFFRACTION24(chain C and resid 103:109)C103 - 109
25X-RAY DIFFRACTION25(chain C and resid 110:119)C110 - 119
26X-RAY DIFFRACTION26(chain C and resid 120:147)C120 - 147
27X-RAY DIFFRACTION27(chain C and resid 148:153)C148 - 153
28X-RAY DIFFRACTION28(chain D and resid 2:17)D2 - 17
29X-RAY DIFFRACTION29(chain D and resid 18:29)D18 - 29
30X-RAY DIFFRACTION30(chain D and resid 31:75)D31 - 75
31X-RAY DIFFRACTION31(chain D and resid 76:82)D76 - 82
32X-RAY DIFFRACTION32(chain D and resid 83:106)D83 - 106
33X-RAY DIFFRACTION33(chain D and resid 107:112)D107 - 112
34X-RAY DIFFRACTION34(chain D and resid 113:126)D113 - 126
35X-RAY DIFFRACTION35(chain D and resid 127:140)D127 - 140
36X-RAY DIFFRACTION36(chain D and resid 141:153)D141 - 153
37X-RAY DIFFRACTION37(chain E and resid 2:23)E2 - 23
38X-RAY DIFFRACTION38(chain E and resid 24:29)E24 - 29
39X-RAY DIFFRACTION39(chain E and resid 31:40)E31 - 40
40X-RAY DIFFRACTION40(chain E and resid 41:76)E41 - 76
41X-RAY DIFFRACTION41(chain E and resid 77:83)E77 - 83
42X-RAY DIFFRACTION42(chain E and resid 84:99)E84 - 99
43X-RAY DIFFRACTION43(chain E and resid 100:109)E100 - 109
44X-RAY DIFFRACTION44(chain E and resid 110:124)E110 - 124
45X-RAY DIFFRACTION45(chain E and resid 125:153)E125 - 153
46X-RAY DIFFRACTION46(chain F and resid 2:25)F2 - 25
47X-RAY DIFFRACTION47(chain F and resid 26:32)F26 - 32
48X-RAY DIFFRACTION48(chain F and resid 33:41)F33 - 41
49X-RAY DIFFRACTION49(chain F and resid 42:49)F42 - 49
50X-RAY DIFFRACTION50(chain F and resid 50:59)F50 - 59
51X-RAY DIFFRACTION51(chain F and resid 60:73)F60 - 73
52X-RAY DIFFRACTION52(chain F and resid 74:83)F74 - 83
53X-RAY DIFFRACTION53(chain F and resid 84:113)F84 - 113
54X-RAY DIFFRACTION54(chain F and resid 114:153)F114 - 153
55X-RAY DIFFRACTION55(chain G and resid 2:16)G2 - 16
56X-RAY DIFFRACTION56(chain G and resid 17:23)G17 - 23
57X-RAY DIFFRACTION57(chain G and resid 24:29)G24 - 29
58X-RAY DIFFRACTION58(chain G and resid 31:36)G31 - 36
59X-RAY DIFFRACTION59(chain G and resid 37:42)G37 - 42
60X-RAY DIFFRACTION60(chain G and resid 43:76)G43 - 76
61X-RAY DIFFRACTION61(chain G and resid 77:83)G77 - 83
62X-RAY DIFFRACTION62(chain G and resid 84:113)G84 - 113
63X-RAY DIFFRACTION63(chain G and resid 114:153)G114 - 153
64X-RAY DIFFRACTION64(chain H and resid 2:18)H2 - 18
65X-RAY DIFFRACTION65(chain H and resid 19:31)H19 - 31
66X-RAY DIFFRACTION66(chain H and resid 32:41)H32 - 41
67X-RAY DIFFRACTION67(chain H and resid 42:53)H42 - 53
68X-RAY DIFFRACTION68(chain H and resid 54:76)H54 - 76
69X-RAY DIFFRACTION69(chain H and resid 77:83)H77 - 83
70X-RAY DIFFRACTION70(chain H and resid 84:109)H84 - 109
71X-RAY DIFFRACTION71(chain H and resid 110:122)H110 - 122
72X-RAY DIFFRACTION72(chain H and resid 123:153)H123 - 153

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