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- PDB-3wsh: EDTA-treated, oxidized HcgD from Methanocaldococcus jannaschii -

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Basic information

Entry
Database: PDB / ID: 3wsh
TitleEDTA-treated, oxidized HcgD from Methanocaldococcus jannaschii
ComponentsPutative GTP cyclohydrolase 1 type 2
KeywordsMETAL BINDING PROTEIN / NIF3-related protein
Function / homologyNIF3 (NGG1p interacting factor 3)-like / Udp-n-acetylmuramoylalanyl-d-glutamate--2,6- Diaminopimelate Ligase; Chain: A, domain 1 / 3-Layer(aba) Sandwich / Alpha Beta / :
Function and homology information
Biological speciesMethanocaldococcus jannaschii (archaea)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.8 Å
AuthorsFujishiro, T. / Ermler, U. / Shima, S.
CitationJournal: Febs Lett. / Year: 2014
Title: A possible iron delivery function of the dinuclear iron center of HcgD in [Fe]-hydrogenase cofactor biosynthesis
Authors: Fujishiro, T. / Ermler, U. / Shima, S.
History
DepositionMar 13, 2014Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Aug 27, 2014Provider: repository / Type: Initial release
Revision 1.1Nov 8, 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_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_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_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: Putative GTP cyclohydrolase 1 type 2
B: Putative GTP cyclohydrolase 1 type 2
C: Putative GTP cyclohydrolase 1 type 2
D: Putative GTP cyclohydrolase 1 type 2
E: Putative GTP cyclohydrolase 1 type 2
F: Putative GTP cyclohydrolase 1 type 2
G: Putative GTP cyclohydrolase 1 type 2
H: Putative GTP cyclohydrolase 1 type 2
I: Putative GTP cyclohydrolase 1 type 2
J: Putative GTP cyclohydrolase 1 type 2
K: Putative GTP cyclohydrolase 1 type 2
L: Putative GTP cyclohydrolase 1 type 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)340,87836
Polymers339,05512
Non-polymers1,82324
Water2,972165
1
A: Putative GTP cyclohydrolase 1 type 2
B: Putative GTP cyclohydrolase 1 type 2
hetero molecules

A: Putative GTP cyclohydrolase 1 type 2
B: Putative GTP cyclohydrolase 1 type 2
hetero molecules

A: Putative GTP cyclohydrolase 1 type 2
B: Putative GTP cyclohydrolase 1 type 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)170,43918
Polymers169,5276
Non-polymers91112
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_655-y+1,x-y,z1
crystal symmetry operation3_665-x+y+1,-x+1,z1
Buried area14240 Å2
Surface area60230 Å2
MethodPISA
2
C: Putative GTP cyclohydrolase 1 type 2
F: Putative GTP cyclohydrolase 1 type 2
hetero molecules

C: Putative GTP cyclohydrolase 1 type 2
F: Putative GTP cyclohydrolase 1 type 2
hetero molecules

C: Putative GTP cyclohydrolase 1 type 2
F: Putative GTP cyclohydrolase 1 type 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)170,43918
Polymers169,5276
Non-polymers91112
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-y,x-y,z1
crystal symmetry operation3_555-x+y,-x,z1
Buried area14680 Å2
Surface area59760 Å2
MethodPISA
3
D: Putative GTP cyclohydrolase 1 type 2
G: Putative GTP cyclohydrolase 1 type 2
hetero molecules

D: Putative GTP cyclohydrolase 1 type 2
G: Putative GTP cyclohydrolase 1 type 2
hetero molecules

D: Putative GTP cyclohydrolase 1 type 2
G: Putative GTP cyclohydrolase 1 type 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)170,43918
Polymers169,5276
Non-polymers91112
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_655-y+1,x-y,z1
crystal symmetry operation3_665-x+y+1,-x+1,z1
Buried area14160 Å2
Surface area59530 Å2
MethodPISA
4
E: Putative GTP cyclohydrolase 1 type 2
J: Putative GTP cyclohydrolase 1 type 2
hetero molecules

E: Putative GTP cyclohydrolase 1 type 2
J: Putative GTP cyclohydrolase 1 type 2
hetero molecules

E: Putative GTP cyclohydrolase 1 type 2
J: Putative GTP cyclohydrolase 1 type 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)170,43918
Polymers169,5276
Non-polymers91112
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_665-y+1,x-y+1,z1
crystal symmetry operation3_565-x+y,-x+1,z1
Buried area14120 Å2
Surface area59720 Å2
MethodPISA
5
H: Putative GTP cyclohydrolase 1 type 2
I: Putative GTP cyclohydrolase 1 type 2
hetero molecules

H: Putative GTP cyclohydrolase 1 type 2
I: Putative GTP cyclohydrolase 1 type 2
hetero molecules

H: Putative GTP cyclohydrolase 1 type 2
I: Putative GTP cyclohydrolase 1 type 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)170,43918
Polymers169,5276
Non-polymers91112
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_665-y+1,x-y+1,z1
crystal symmetry operation3_565-x+y,-x+1,z1
Buried area14140 Å2
Surface area60120 Å2
MethodPISA
6
K: Putative GTP cyclohydrolase 1 type 2
L: Putative GTP cyclohydrolase 1 type 2
hetero molecules

K: Putative GTP cyclohydrolase 1 type 2
L: Putative GTP cyclohydrolase 1 type 2
hetero molecules

K: Putative GTP cyclohydrolase 1 type 2
L: Putative GTP cyclohydrolase 1 type 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)170,43918
Polymers169,5276
Non-polymers91112
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-y,x-y,z1
crystal symmetry operation3_555-x+y,-x,z1
Buried area14230 Å2
Surface area59900 Å2
MethodPISA
Unit cell
Length a, b, c (Å)157.370, 157.370, 258.150
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number173
Space group name H-MP63

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Components

#1: Protein
Putative GTP cyclohydrolase 1 type 2 / HcgD / GTP cyclohydrolase I


Mass: 28254.553 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Methanocaldococcus jannaschii (archaea)
Strain: DSM 2661 / Gene: MJ0927 / Plasmid: pET28b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)Star
#2: Chemical
ChemComp-FE / FE (III) ION


Mass: 55.845 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Fe
#3: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 165 / Source method: isolated from a natural source / Formula: H2O
Sequence detailsTHE SEQUENCE HAS ALREADY BEEN DEPOSITED GENBANK, NP_247922. N-TERMINAL RESIDUE, GLY (-2), SER (-1), ...THE SEQUENCE HAS ALREADY BEEN DEPOSITED GENBANK, NP_247922. N-TERMINAL RESIDUE, GLY (-2), SER (-1), HIS(0), ARE THE EXPRESSION TAGS.

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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: 2.72 Å3/Da / Density % sol: 54.81 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 2.4M Ammonium sulfate, 0.1M HEPES-NaOH, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Dec 16, 2012
RadiationMonochromator: Si(111) monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.8→50 Å / Num. obs: 87810 / % possible obs: 98.9 % / Observed criterion σ(I): -3 / Redundancy: 6.89 % / Biso Wilson estimate: 45.88 Å2 / Rmerge(I) obs: 0.114 / Χ2: 1.003 / Net I/σ(I): 13.99
Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)Highest resolution (Å)Rmerge F obsRmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsRrim(I) all% possible all
2.8-2.90.8950.6794.3762380882288040.73299.8
2.9-3.10.9390.4565.889956514465144170.49399.7
3.1-3.30.9710.2798.197402611151110980.30399.5
3.3-4.30.9930.12214.5620421929692293600.13298.9
4.3-5.90.9950.06921.910106715049147540.07598
5.9-80.9970.05924.3738994572456550.06398.8
8-120.9990.04233.217682270626220.04596.9
120.9990.04335.467701115911000.04794.9

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
XSCALEdata scaling
MOLREPphasing
PHENIX1.8.4_1496refinement
PDB_EXTRACT3.14data extraction
XDSdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2FYW

2fyw


Resolution: 2.8→44.198 Å / FOM work R set: 0.8494 / SU ML: 0.34 / σ(F): 1.38 / Phase error: 22.67 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.218 4388 5 %RANDOM
Rwork0.1765 ---
obs0.1786 87774 98.91 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 135.4 Å2 / Biso mean: 50.36 Å2 / Biso min: 11.34 Å2
Refinement stepCycle: LAST / Resolution: 2.8→44.198 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms23196 0 72 165 23433
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00623724
X-RAY DIFFRACTIONf_angle_d1.08831908
X-RAY DIFFRACTIONf_chiral_restr0.0443672
X-RAY DIFFRACTIONf_plane_restr0.0054020
X-RAY DIFFRACTIONf_dihedral_angle_d13.5528844
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.8-2.83180.32321470.26127832930100
2.8318-2.86510.29231470.246328062953100
2.8651-2.90010.30721470.246827862933100
2.9001-2.93680.30991470.237927912938100
2.9368-2.97540.30411480.234928132961100
2.9754-3.01620.28191470.234127892936100
3.0162-3.05920.29131460.23652782292899
3.0592-3.10490.27051460.227427802926100
3.1049-3.15340.25531490.20928232972100
3.1534-3.20510.30441480.217128112959100
3.2051-3.26030.27151450.214327652910100
3.2603-3.31960.26721460.2082772291899
3.3196-3.38340.28361470.2052787293499
3.3834-3.45250.20691450.20172763290899
3.4525-3.52750.23331470.18892787293499
3.5275-3.60950.24631460.18872766291299
3.6095-3.69970.22091460.18862770291699
3.6997-3.79970.22481460.17482774292099
3.7997-3.91150.22521470.16832793294099
3.9115-4.03760.17731450.15482774291999
4.0376-4.18180.22661460.14972774292099
4.1818-4.34910.17721460.14092766291299
4.3491-4.54690.16861460.13672765291198
4.5469-4.78630.18491460.13362786293298
4.7863-5.08580.17441440.14082736288098
5.0858-5.47780.16111440.15682740288498
5.4778-6.02780.2241480.17562796294499
6.0278-6.89720.20461460.16982786293299
6.8972-8.6790.18311460.15312787293398
8.679-44.2030.14631440.14732735287996
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)
12.2342-0.71060.57943.1363-1.15845.0631-0.04870.1519-0.177-0.214-0.014-0.11870.3193-0.01880.05960.17770.03860.03070.2101-0.04350.220357.555222.2038-43.3862
21.2888-0.2985-0.46165.26680.96341.04580.0160.2145-0.0439-0.3986-0.0025-0.0802-0.028-0.01880.00260.23480.03920.01780.2746-0.00860.150947.024844.8294-49.095
31.95260.97990.39794.8451-1.20124.0290.1895-0.6415-0.24310.9407-0.1976-0.6001-0.16520.24350.0690.3382-0.0077-0.11990.4862-0.03530.286560.004763.8969-14.1734
42.56590.68740.04673.9414-1.15824.4186-0.071-0.41010.26030.0504-0.0242-0.1694-0.26240.07830.03510.18380.0051-0.00710.2505-0.0550.191554.912969.6303-26.7266
55.78230.3602-0.74364.00140.44942.0237-0.2396-1.09360.12750.9630.3149-0.23970.2329-0.1375-0.01820.53970.0132-0.04460.4896-0.03560.188251.542747.0986-11.1892
63.0757-0.7594-0.03113.26462.08543.9921-0.0687-0.1551-0.23040.0992-0.00250.09240.2337-0.14280.06430.2826-0.0127-0.02050.2580.03830.142344.835338.0396-20.8896
72.00960.22390.99273.1964-0.441.7884-0.0386-0.19630.23160.52190.01550.20020.0014-0.2683-0.04110.3287-0.0170.02690.4811-0.06830.189944.825462.3622-15.741
83.701-0.9219-0.53522.2104-0.15043.3180.02960.5109-0.7721-0.1982-0.24040.48270.7617-0.04140.06940.5127-0.0839-0.00820.3443-0.15310.6288-6.943524.949314.7707
92.60220.44421.67911.10610.28794.68650.2374-0.35850.253-0.0925-0.15430.4642-0.5922-0.44050.02760.4597-0.06720.09260.3542-0.10420.7289-9.310136.796323.4192
101.880.622-0.7581.6472-0.20883.1031-0.1578-0.19620.00630.04850.09260.31240.2184-0.07040.03550.3965-0.06850.15430.348-0.10790.7267-9.167728.257231.0647
114.76860.7092-0.23781.2194-0.70181.96640.04810.2482-0.5467-0.2849-0.10130.21960.34220.16050.07080.4251-0.00340.01310.3209-0.11320.626411.890423.878711.6812
122.5953-0.80930.80221.2276-0.97443.607-0.0102-0.016-0.005-0.00330.0089-0.2582-0.00760.2941-0.01080.34160.01450.01540.2904-0.120.598923.086525.380321.3232
132.437-0.43631.11940.1831-0.01292.5932-0.11560.01610.2041-0.13-0.1089-0.1315-0.1509-0.10130.15780.4548-0.04730.08890.3207-0.12870.66941.980537.418116.0755
145.70611.7625-0.30623.3425-0.69554.4426-0.37940.5291-0.6833-0.69720.1394-0.16870.13370.26440.23910.38360.04330.06570.408-0.14390.281154.361553.38768.5152
152.5089-0.3155-0.06033.1657-1.32834.7111-0.134-0.1501-0.12210.145-0.07570.33080.1752-0.26830.23350.34160.00730.0710.367-0.11880.236446.774755.423621.0153
164.75330.28220.56795.6257-1.03123.3494-0.3110.84620.6221-0.46360.0811-0.1398-0.27290.18410.21750.4079-0.0615-0.04360.46130.07540.286164.959574.6876.5457
175.6754-0.0617-0.52953.17880.05713.9522-0.14560.00160.50140.51250.0048-0.3612-0.21480.41460.15630.396-0.0562-0.13350.4702-0.07440.317470.945877.289715.5473
182.4571-0.2667-0.14841.071-0.06331.5674-0.0553-0.16240.30660.0944-0.07640.0126-0.0148-0.13240.0820.39120.0263-0.05620.4247-0.06690.230657.57771.290714.5178
197.34631.69390.64233.2948-0.5245.26760.2426-1.07840.58870.4945-0.2470.5244-0.6456-0.25360.01080.3480.02670.07280.4221-0.10740.3645-10.882867.1647-17.0818
201.6113-0.34651.21943.4597-1.18714.55490.00970.0915-0.1570.18940.07130.48430.0258-0.5524-0.07070.1517-0.00380.02880.2978-0.02730.4031-14.374860.2999-29.6735
215.908-1.05910.25825.4494-0.27184.33480.2187-1.2098-0.0050.9312-0.0903-0.0056-0.2386-0.1136-0.04840.3518-0.0384-0.02880.43240.0110.19687.827365.1387-13.9878
224.02891.8181-1.58533.3228-0.87764.78060.1224-0.2487-0.22120.264-0.2719-0.3459-0.06250.34510.15580.18360.0146-0.02290.18930.01450.218818.708762.0637-23.7197
235.8060.65490.15232.74440.57952.4846-0.0906-0.7028-0.22950.19830.20940.65720.7188-0.4614-0.1060.2971-0.0410.07120.33230.06510.4146-4.176653.4912-18.6286
243.3795-0.7085-0.52442.0811-1.08842.93680.3532-0.282-0.3520.3074-0.36180.08610.20860.30440.00140.5798-0.0612-0.14180.3579-0.05640.644331.4787.879148.4247
250.79431.29910.92362.14241.27493.9937-0.0112-0.0230.23860.3607-0.19910.0276-0.0594-0.05810.21570.41230.0528-0.06710.2661-0.04470.562429.13145.528936.7528
264.74281.93361.35263.2501-1.43781.94080.2212-0.6941-0.15680.5735-0.2720.0328-0.1546-0.22510.05760.69610.03010.02150.4292-0.06330.557515.290721.733656.2109
273.4727-0.33460.25292.2026-2.51282.68720.0555-0.32230.27330.3271-0.01870.2318-0.3614-0.0833-0.03920.4762-0.03630.10110.3104-0.15110.584110.98632.396946.4204
280.7751-0.661-0.72513.1199-1.00681.60050.1961-0.27120.01830.330.06360.131-0.08430.2489-0.28140.5647-0.0352-0.07980.4584-0.12650.73531.94919.615851.6132
291.4081-0.29340.0161.33021.35073.5145-0.5233-2.0788-0.09880.94170.11340.1109-0.20260.00920.2660.82790.1441-0.22351.3316-0.37350.367987.429670.000546.7655
301.2723-0.4821-0.09811.78660.39211.9126-0.4177-1.12880.94350.70620.1026-0.3183-0.32230.47240.24990.52730.0325-0.44930.9126-0.68980.838391.069781.408237.886
312.4857-1.9929-2.12822.26711.55884.065-0.5165-0.0550.23350.06790.22950.22950.0311-0.20180.28810.392-0.0976-0.09170.5538-0.11470.340986.371667.308328.6957
321.832-1.3855-1.10541.7736-0.54283.6395-0.3573-0.81321.21480.4819-0.2792-0.4469-0.37430.09230.3610.47230.0371-0.14380.6907-0.32760.432492.373876.249231.5296
333.037-1.48090.71892.1059-0.13871.0564-0.6326-1.15450.44790.6126-0.21260.37230.3703-0.3370.390.64070.4502-0.1891.8611-0.78290.187872.649773.425249.0389
341.5455-0.8889-1.2593.8531.26013.6432-0.2005-0.96590.03871.0618-0.45040.47580.1912-0.51860.46740.71520.3083-0.14262.0483-0.5550.139664.48868.14450.4962
350.6589-0.4923-0.20950.7389-0.50681.0305-0.0651-0.44520.860.37030.12580.1167-0.50470.0477-0.06540.67420.36560.00661.7156-1.5613-0.016357.060680.259846.8612
362.5139-0.4468-0.03861.12140.57733.4278-0.643-1.20680.97710.19540.16520.3998-0.0962-0.47830.46160.61540.2083-0.17311.2168-0.36780.517857.336174.730940.4546
372.27950.2546-1.88821.5298-0.15715.6222-0.3557-1.1116-0.26570.0411-0.0212-0.0410.4991-0.16970.30850.63130.1608-0.08391.0693-0.19750.299860.076666.260638.8253
381.6975-0.6138-0.62440.4346-0.2881.904-0.5146-0.51510.47-0.01250.26270.04760.3419-0.27310.22370.61260.0989-0.06690.7235-0.15810.284856.279969.151732.6739
390.89910.7480.43391.0370.55380.9939-0.2272-0.74650.71740.78480.3883-0.4588-0.23190.0663-0.09860.85590.3042-0.46531.2142-0.89180.811879.878983.283545.1947
403.25962.8810.33664.62270.7233.8685-0.23550.86930.7188-1.52410.16570.1205-0.4369-0.01930.01460.67570.05260.03850.40960.1230.312626.256487.911415.5482
414.15440.32190.35153.2973-0.45625.97350.17830.46210.5595-0.5285-0.1482-0.701-0.41510.6358-0.05970.35640.06190.1660.32910.06180.462437.966186.019124.527
420.6092-0.30470.73493.35262.72273.86030.18570.27370.09470.0431-0.2862-0.1404-0.12020.03810.0930.3286-0.00110.09990.3690.11820.342629.719289.086131.9395
430.544-0.15890.3364.7651-2.02770.96720.01760.6559-0.0072-1.1807-0.2475-0.2908-0.2682-0.19170.13440.5013-0.010.13360.4663-0.00330.273822.574572.94313.3662
442.0285-4.502-1.19159.6661.52287.40970.07191.5714-0.1176-1.233-0.64910.3788-0.0604-0.39180.41420.513-0.0345-0.01160.5676-0.01890.396314.247668.296112.1273
454.21271.8184-0.21752.6299-1.08563.2481-0.18530.2372-0.289-0.01120.07410.15160.1148-0.31120.09030.30230.03730.0880.3245-0.02640.263815.437459.989322.6641
464.41792.00691.02324.49150.15012.7208-0.10540.93570.1555-0.810.2301-0.7703-0.13180.4045-0.12490.43920.09790.19630.41390.05290.445434.498475.148617.4437
473.72340.3307-0.03452.88711.33665.0477-0.061-0.2799-0.25310.5356-0.20690.47180.2619-0.440.20820.29160.02710.09720.2488-0.0090.2631-4.264658.93649.2808
483.4252-2.35093.2431.6267-1.82047.6397-0.30870.4264-0.16550.2175-0.03540.2752-0.09410.0880.3730.2826-0.00230.0720.2684-0.08810.3269-5.528661.786137.54
496.708-1.1725-0.30646.393-0.17723.5207-0.0755-1.12660.00071.008-0.1975-0.0652-0.00830.10350.25920.3863-0.02670.04160.43420.03030.198914.679468.903157.1478
502.77430.0854-0.8125.61210.39964.40460.1715-0.3813-0.07560.6099-0.3689-0.29520.15250.49620.18510.2578-0.07060.0330.41650.11220.297325.830367.793649.5148
511.9475-0.47940.24251.17550.79781.1259-0.1512-0.1064-0.4838-0.0709-0.1677-0.13650.30620.04220.30490.31890.0530.04680.2330.04310.252413.796260.821948.1775
525.28681.88651.41923.30840.45774.3983-0.35840.73950.8293-0.90720.07950.1512-0.2134-0.0140.19030.4870.0225-0.04850.41790.15480.328724.063880.7574-55.4521
532.2511-0.29270.91784.04881.30255.75620.14010.24350.4532-0.2041-0.0646-0.2467-0.13660.17-0.12520.20220.00830.03640.20590.04190.284131.288878.1414-42.7807
543.6291-0.0158-0.07866.0211.1212.8039-0.28531.2906-0.1733-0.9823-0.04180.21010.0317-0.24810.28240.4696-0.0440.00330.7354-0.04820.265411.677666.4069-58.4343
554.53870.8717-0.96472.7757-0.82044.8846-0.1210.7664-0.5453-0.26940.08690.08780.3234-0.45150.00920.2298-0.0320.01350.3844-0.090.2735.936556.8332-48.6885
562.87310.72680.33663.1488-0.73923.8562-0.24370.86980.0142-0.70420.1726-0.1975-0.01980.37980.10.3434-0.02150.00380.47380.0340.257228.373866.1696-53.8056
575.10071.822-0.79964.77810.76836.5854-0.0474-0.4166-0.550.2623-0.2691-0.30190.54710.00420.28930.24080.03180.04380.26730.04320.37625.086725.1294-8.3207
582.4422-0.9841-1.69432.30590.32954.67590.0193-0.03290.1218-0.0677-0.0899-0.0877-0.12880.14470.06590.2559-0.0060.00470.23190.02780.49157.043732.7276-20.8146
594.96290.82270.34752.03710.56571.54740.118-0.64730.46940.3665-0.33070.98190.0503-0.56090.14270.4103-0.12550.12350.5307-0.17660.9397-20.988426.0166-9.0315
602.4450.95050.58432.31030.12561.31940.1219-0.00970.56320.2024-0.09980.71180.04180.0045-0.04340.28-0.01710.02680.3118-0.05330.6884-14.806227.1808-14.8501
614.90660.990.94353.15240.33892.9948-0.58041.35350.4925-1.24020.53560.8105-0.03660.01480.05150.785-0.1675-0.36390.56080.19740.673-32.34285.8708-41.7243
620.8214-1.35840.43642.7374-1.84914.4625-0.18330.38350.2857-0.23140.05610.3585-0.14690.08910.11650.3568-0.0845-0.14680.3770.05010.5595-29.44293.6261-30.14
634.9195-1.45670.5642.9777-1.29040.5944-0.2360.99981.0696-1.16840.30090.5364-0.11620.2385-0.06471.0586-0.4592-0.38641.01290.4570.9504-18.509527.2547-48.2347
642.5317-0.99160.6061.67720.17713.1649-0.19661.07171.1978-0.58540.44620.501-0.20680.2272-0.20670.6878-0.2414-0.26450.62240.32450.9631-12.628430.412-39.3815
651.5972-0.1254-0.71240.00160.06170.292-0.09180.60550.6566-0.76790.48970.91220.116-0.2783-0.12690.7343-0.1973-0.58030.66920.58361.0267-25.190622.4825-40.2497
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESSEQ 6:103 )
2X-RAY DIFFRACTION2CHAIN A AND (RESSEQ 104:249 )
3X-RAY DIFFRACTION3CHAIN B AND (RESSEQ 6:34 )
4X-RAY DIFFRACTION4CHAIN B AND (RESSEQ 35:103 )
5X-RAY DIFFRACTION5CHAIN B AND (RESSEQ 104:135 )
6X-RAY DIFFRACTION6CHAIN B AND (RESSEQ 136:220 )
7X-RAY DIFFRACTION7CHAIN B AND (RESSEQ 221:249 )
8X-RAY DIFFRACTION8CHAIN C AND (RESSEQ 6:34 )
9X-RAY DIFFRACTION9CHAIN C AND (RESSEQ 35:69 )
10X-RAY DIFFRACTION10CHAIN C AND (RESSEQ 70:103 )
11X-RAY DIFFRACTION11CHAIN C AND (RESSEQ 104:135 )
12X-RAY DIFFRACTION12CHAIN C AND (RESSEQ 136:220 )
13X-RAY DIFFRACTION13CHAIN C AND (RESSEQ 221:249 )
14X-RAY DIFFRACTION14CHAIN D AND (RESSEQ 6:34 )
15X-RAY DIFFRACTION15CHAIN D AND (RESSEQ 35:103 )
16X-RAY DIFFRACTION16CHAIN D AND (RESSEQ 104:154 )
17X-RAY DIFFRACTION17CHAIN D AND (RESSEQ 155:202 )
18X-RAY DIFFRACTION18CHAIN D AND (RESSEQ 203:249 )
19X-RAY DIFFRACTION19CHAIN E AND (RESSEQ 6:34 )
20X-RAY DIFFRACTION20CHAIN E AND (RESSEQ 35:103 )
21X-RAY DIFFRACTION21CHAIN E AND (RESSEQ 104:135 )
22X-RAY DIFFRACTION22CHAIN E AND (RESSEQ 136:220 )
23X-RAY DIFFRACTION23CHAIN E AND (RESSEQ 221:249 )
24X-RAY DIFFRACTION24CHAIN F AND (RESSEQ 6:69 )
25X-RAY DIFFRACTION25CHAIN F AND (RESSEQ 70:103 )
26X-RAY DIFFRACTION26CHAIN F AND (RESSEQ 104:135 )
27X-RAY DIFFRACTION27CHAIN F AND (RESSEQ 136:220 )
28X-RAY DIFFRACTION28CHAIN F AND (RESSEQ 221:249 )
29X-RAY DIFFRACTION29CHAIN G AND (RESSEQ 6:34 )
30X-RAY DIFFRACTION30CHAIN G AND (RESSEQ 35:69 )
31X-RAY DIFFRACTION31CHAIN G AND (RESSEQ 70:82 )
32X-RAY DIFFRACTION32CHAIN G AND (RESSEQ 83:103 )
33X-RAY DIFFRACTION33CHAIN G AND (RESSEQ 104:120 )
34X-RAY DIFFRACTION34CHAIN G AND (RESSEQ 121:135 )
35X-RAY DIFFRACTION35CHAIN G AND (RESSEQ 136:154 )
36X-RAY DIFFRACTION36CHAIN G AND (RESSEQ 155:182 )
37X-RAY DIFFRACTION37CHAIN G AND (RESSEQ 183:202 )
38X-RAY DIFFRACTION38CHAIN G AND (RESSEQ 203:220 )
39X-RAY DIFFRACTION39CHAIN G AND (RESSEQ 221:249 )
40X-RAY DIFFRACTION40CHAIN H AND (RESSEQ 6:34 )
41X-RAY DIFFRACTION41CHAIN H AND (RESSEQ 35:69 )
42X-RAY DIFFRACTION42CHAIN H AND (RESSEQ 70:103 )
43X-RAY DIFFRACTION43CHAIN H AND (RESSEQ 104:120 )
44X-RAY DIFFRACTION44CHAIN H AND (RESSEQ 121:135 )
45X-RAY DIFFRACTION45CHAIN H AND (RESSEQ 136:220 )
46X-RAY DIFFRACTION46CHAIN H AND (RESSEQ 221:249 )
47X-RAY DIFFRACTION47CHAIN I AND (RESSEQ 6:69 )
48X-RAY DIFFRACTION48CHAIN I AND (RESSEQ 70:103 )
49X-RAY DIFFRACTION49CHAIN I AND (RESSEQ 104:135 )
50X-RAY DIFFRACTION50CHAIN I AND (RESSEQ 136:202 )
51X-RAY DIFFRACTION51CHAIN I AND (RESSEQ 203:249 )
52X-RAY DIFFRACTION52CHAIN J AND (RESSEQ 6:34 )
53X-RAY DIFFRACTION53CHAIN J AND (RESSEQ 35:103 )
54X-RAY DIFFRACTION54CHAIN J AND (RESSEQ 104:135 )
55X-RAY DIFFRACTION55CHAIN J AND (RESSEQ 136:220 )
56X-RAY DIFFRACTION56CHAIN J AND (RESSEQ 221:249 )
57X-RAY DIFFRACTION57CHAIN K AND (RESSEQ 6:34 )
58X-RAY DIFFRACTION58CHAIN K AND (RESSEQ 35:103 )
59X-RAY DIFFRACTION59CHAIN K AND (RESSEQ 104:182 )
60X-RAY DIFFRACTION60CHAIN K AND (RESSEQ 183:249 )
61X-RAY DIFFRACTION61CHAIN L AND (RESSEQ 6:69 )
62X-RAY DIFFRACTION62CHAIN L AND (RESSEQ 70:103 )
63X-RAY DIFFRACTION63CHAIN L AND (RESSEQ 104:154 )
64X-RAY DIFFRACTION64CHAIN L AND (RESSEQ 155:202 )
65X-RAY DIFFRACTION65CHAIN L AND (RESSEQ 203:249 )

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