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- PDB-4aay: Crystal Structure of the arsenite oxidase protein complex from Rh... -

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Basic information

Entry
Database: PDB / ID: 4aay
TitleCrystal Structure of the arsenite oxidase protein complex from Rhizobium species strain NT-26
Components
  • AROA
  • AROB
KeywordsOXIDOREDUCTASE / RIESKE / IRON SULFUR / MOLYBDOPTERIN
Function / homology
Function and homology information


arsenate reductase (azurin) / oxidoreductase complex / molybdopterin cofactor binding / 3 iron, 4 sulfur cluster binding / NADH dehydrogenase activity / respiratory electron transport chain / 2 iron, 2 sulfur cluster binding / metal ion binding / membrane
Similarity search - Function
Phosphorylase Kinase; domain 1 - #200 / Arsenite oxidase subunit AioB/Iodate reductase subunit IdrB, small subunit / Arsenite oxidase subunit AioA/Iodate reductase subunit IdrA, large subunit / Arsenite oxidase subunit AioA/Iodate reductase subunit IdrA, 3Fe-4S cluster / Rieske 3Fe-4S / Rossmann fold - #740 / Dimethylsulfoxide Reductase; domain 2 / Dimethylsulfoxide Reductase, domain 2 / Molybdopterin dinucleotide-binding domain / Molydopterin dinucleotide binding domain ...Phosphorylase Kinase; domain 1 - #200 / Arsenite oxidase subunit AioB/Iodate reductase subunit IdrB, small subunit / Arsenite oxidase subunit AioA/Iodate reductase subunit IdrA, large subunit / Arsenite oxidase subunit AioA/Iodate reductase subunit IdrA, 3Fe-4S cluster / Rieske 3Fe-4S / Rossmann fold - #740 / Dimethylsulfoxide Reductase; domain 2 / Dimethylsulfoxide Reductase, domain 2 / Molybdopterin dinucleotide-binding domain / Molydopterin dinucleotide binding domain / Rieske Iron-sulfur Protein / Rieske [2Fe-2S] iron-sulphur domain / 3-layer Sandwich / Barwin-like endoglucanases - #20 / Barwin-like endoglucanases / Rieske [2Fe-2S] domain / Aspartate decarboxylase-like domain superfamily / Rieske [2Fe-2S] iron-sulphur domain / Rieske [2Fe-2S] iron-sulfur domain profile. / Rieske [2Fe-2S] iron-sulphur domain superfamily / : / Molybdopterin oxidoreductase / Molybdopterin oxidoreductase / Twin arginine translocation (Tat) signal profile. / Twin-arginine translocation pathway, signal sequence / Phosphorylase Kinase; domain 1 / Beta Barrel / Rossmann fold / 2-Layer Sandwich / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
MOLYBDENUM(IV) ION / FE3-S4 CLUSTER / FE2/S2 (INORGANIC) CLUSTER / Chem-MGD / OXYGEN ATOM / AroA / AroB
Similarity search - Component
Biological speciesARSENITE-OXIDISING BACTERIUM NT-26 (unknown)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsOke, M. / Santini, J.M. / Naismith, J.H.
CitationJournal: Plos One / Year: 2013
Title: The Respiratory Arsenite Oxidase: Structure and the Role of Residues Surrounding the Rieske Cluster.
Authors: Warelow, T.P. / Oke, M. / Schoepp-Cothenet, B. / Dahl, J.U. / Bruselat, N. / Sivalingam, G.N. / Leimkuhler, S. / Thalassinos, K. / Kappler, U. / Naismith, J.H. / Santini, J.M.
History
DepositionDec 5, 2011Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 12, 2012Provider: repository / Type: Initial release
Revision 1.1Sep 25, 2013Group: Database references
Revision 1.2Nov 20, 2013Group: Derived calculations / Refinement description
Revision 1.3Mar 12, 2014Group: Source and taxonomy
Revision 1.4Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_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_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_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_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_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Remark 700 SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AI" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AI" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "CI" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "EI" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "GI" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: AROA
B: AROB
C: AROA
D: AROB
E: AROA
F: AROB
G: AROA
H: AROB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)455,26332
Polymers447,0058
Non-polymers8,25924
Water27015
1
C: AROA
D: AROB
E: AROA
F: AROB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)227,63216
Polymers223,5024
Non-polymers4,12912
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area22350 Å2
ΔGint-174 kcal/mol
Surface area57500 Å2
MethodPISA
2
A: AROA
B: AROB
hetero molecules

G: AROA
H: AROB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)227,63216
Polymers223,5024
Non-polymers4,12912
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation4_546x+1/2,-y-1/2,-z+11
Buried area22140 Å2
ΔGint-175.7 kcal/mol
Surface area57480 Å2
MethodPISA
3
G: AROA
H: AROB
hetero molecules

A: AROA
B: AROB
hetero molecules


Theoretical massNumber of molelcules
Total (without water)227,63216
Polymers223,5024
Non-polymers4,12912
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation4_446x-1/2,-y-1/2,-z+11
Buried area22140 Å2
ΔGint-175.7 kcal/mol
Surface area57480 Å2
MethodPISA
Unit cell
Length a, b, c (Å)149.130, 232.960, 141.870
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21C
12A
22E
13A
23G
14B
24D
15B
25F
16B
26H
17C
27E
18C
28G
19D
29F
110D
210H
111E
211G
112F
212H

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: ALA / Beg label comp-ID: ALA / Refine code: _

Dom-IDEns-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11SERSERAA2 - 8442 - 844
21SERSERCC2 - 8442 - 844
12SERSERAA2 - 8442 - 844
22SERSEREE2 - 8442 - 844
13SERSERAA2 - 8442 - 844
23SERSERGG2 - 8442 - 844
14LEULEUBB44 - 17544 - 175
24LEULEUDD44 - 17544 - 175
15LEULEUBB44 - 17544 - 175
25LEULEUFF44 - 17544 - 175
16LEULEUBB44 - 17544 - 175
26LEULEUHH44 - 17544 - 175
17SERSERCC2 - 8442 - 844
27SERSEREE2 - 8442 - 844
18SERSERCC2 - 8442 - 844
28SERSERGG2 - 8442 - 844
19LEULEUDD44 - 17544 - 175
29LEULEUFF44 - 17544 - 175
110LEULEUDD44 - 17544 - 175
210LEULEUHH44 - 17544 - 175
111SERSEREE2 - 8442 - 844
211SERSERGG2 - 8442 - 844
112LEULEUFF44 - 17544 - 175
212LEULEUHH44 - 17544 - 175

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12

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Components

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Protein , 2 types, 8 molecules ACEGBDFH

#1: Protein
AROA / ARSENITE OXIDASE SUBUNIT A


Mass: 93381.633 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) ARSENITE-OXIDISING BACTERIUM NT-26 (unknown)
Plasmid: PPROEX / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q6VAL8
#2: Protein
AROB / ARSENITE OXIDASE SUBUNIT B


Mass: 18369.531 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) ARSENITE-OXIDISING BACTERIUM NT-26 (unknown)
Plasmid: PPROEX / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q6VAL9

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Non-polymers , 6 types, 39 molecules

#3: Chemical
ChemComp-MGD / 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE / MOLYBDOPTERIN GUANOSINE DINUCLEOTIDE


Mass: 740.557 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C20H26N10O13P2S2
#4: Chemical
ChemComp-O / OXYGEN ATOM


Mass: 15.999 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: O
#5: Chemical
ChemComp-4MO / MOLYBDENUM(IV) ION


Mass: 95.940 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mo
#6: Chemical
ChemComp-F3S / FE3-S4 CLUSTER


Mass: 295.795 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe3S4
#7: Chemical
ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER


Mass: 175.820 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe2S2
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 15 / 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: 2.34 Å3/Da / Density % sol: 47.01 % / Description: NONE
Crystal growpH: 7.5
Details: 0.1 M HEPES SODIUM PH 7.5, 2% PEG 400, 2.0 M AMMONIUM SULPHATE, 10% GLYCEROL

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Data collection

DiffractionMean temperature: 70 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.9763
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 11, 2011 / Details: TOROIDAL MIRROR
RadiationMonochromator: SI(III) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
ReflectionResolution: 2.7→50 Å / Num. obs: 135790 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 7.2 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 18
Reflection shellResolution: 2.7→2.77 Å / Redundancy: 7.2 % / Rmerge(I) obs: 0.37 / Mean I/σ(I) obs: 6.2 / % possible all: 100

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Processing

Software
NameVersionClassification
REFMAC5.6.0119refinement
xia2data reduction
xia2data scaling
PHASERFOR MRphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1G8J

1g8j


Resolution: 2.7→141.87 Å / Cor.coef. Fo:Fc: 0.921 / Cor.coef. Fo:Fc free: 0.906 / SU B: 19.286 / SU ML: 0.193 / Cross valid method: THROUGHOUT / ESU R: 1.156 / ESU R Free: 0.283 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
RfactorNum. reflection% reflectionSelection details
Rfree0.21128 6818 5 %RANDOM
Rwork0.19343 ---
obs0.19433 128907 99.88 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 49.985 Å2
Baniso -1Baniso -2Baniso -3
1--0.9 Å20 Å20 Å2
2--0.29 Å20 Å2
3---0.6 Å2
Refinement stepCycle: LAST / Resolution: 2.7→141.87 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms30160 0 428 15 30603
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.01931367
X-RAY DIFFRACTIONr_bond_other_d0.0020.0220945
X-RAY DIFFRACTIONr_angle_refined_deg1.3931.96842563
X-RAY DIFFRACTIONr_angle_other_deg2.6433.00150786
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.21753894
X-RAY DIFFRACTIONr_dihedral_angle_2_deg38.40824.391533
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.16154934
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.75715208
X-RAY DIFFRACTIONr_chiral_restr0.0740.24477
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.02135671
X-RAY DIFFRACTIONr_gen_planes_other0.0150.026501
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A328370.04
12C328370.04
21A328230.04
22E328230.04
31A328200.04
32G328200.04
41B44930.08
42D44930.08
51B45340.07
52F45340.07
61B45160.07
62H45160.07
71C328710.04
72E328710.04
81C329760.04
82G329760.04
91D45090.08
92F45090.08
101D44950.08
102H44950.08
111E328630.04
112G328630.04
121F45320.05
122H45320.05
LS refinement shellResolution: 2.7→2.77 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.277 480 -
Rwork0.263 8982 -
obs--99.99 %
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)
10.50090.22130.15490.8695-0.44571.9456-0.16160.1471-0.0393-0.23930.07730.06790.09120.03120.08420.6525-0.08080.02320.5539-0.05310.54223.422-48.45535.199
20.61630.0816-0.0390.3096-0.05170.2674-0.038-0.0128-0.0559-0.06660.0010.04580.03630.00520.0370.5326-0.00950.00750.5043-0.00180.5749-3.669-46.94164.164
30.46560.58770.14350.78310.18480.047-0.61380.70260.1502-0.3320.77130.1922-0.10310.2338-0.15751.5739-0.2627-0.23321.21640.12110.2726-1.645-29.62317.098
41.7678-0.8157-1.46191.4826-0.31932.9885-0.19060.41240.0774-0.27090.03580.1536-0.1171-0.30710.15490.6823-0.1087-0.20890.64130.0940.4963-13.653-26.03728.053
54.07690.27550.46181.889-1.48041.28080.0451-0.03540.2469-0.28170.0020.15630.17280.0116-0.04710.7095-0.019-0.20930.5728-0.02980.5264-14.194-30.51940.075
60.44210.42640.13231.40230.72860.4113-0.22530.22140.1208-0.32660.14040.2664-0.0916-0.00710.08490.7169-0.1124-0.11730.64950.07220.5829-6.699-25.12425.475
72.08760.5576-0.17625.42090.26210.0364-0.2935-0.04270.1628-0.53160.3011-0.03640.0025-0.0232-0.00760.7101-0.1937-0.08280.649-0.06630.5422-3.122-36.68625.488
80.90610.43570.66850.83880.24351.528-0.03150.2316-0.0618-0.07380.00020.00180.00050.13050.03140.49630.07150.04310.67430.04090.5405-27.341-107.63419.424
90.3695-0.09070.08440.3728-0.0110.34610.01270.0002-0.05190.00230.0141-0.02580.05540.0791-0.02680.49860.0411-0.00310.59870.02990.5572-26.605-113.92848.488
1073.0256.07-5.66047.51891.11670.8323-0.37613.29213.8932-0.03850.33121.81220.3622-0.12050.0453.35240.81020.04942.03620.46180.8109-46.698-118.9132.038
116.42963.9565-2.42993.5622-2.75142.3842-0.06470.2537-0.6388-0.75-0.0783-0.26870.66810.12970.1430.82340.066-0.09440.6211-0.21450.5497-46.328-130.4088.949
120.83150.28461.39261.63080.36322.96590.033-0.0699-0.0698-0.21520.01070.06420.1633-0.0369-0.04370.57430.0678-0.01080.5911-0.05190.5692-44.668-126.0619.976
1325.10217.707225.175718.636812.457526.64025.0996-2.2963.1287-2.8155-6.8099-2.69234.1284-3.94541.71032.81880.92891.46332.50950.9161.5432-52.022-121.6785.641
145.4369-8.05582.335725.51339.324613.05130.34540.49970.15580.0615-0.68930.01670.59220.16540.3440.40470.07520.10010.8423-0.01630.3914-34.646-116.7869.758
151.4319-0.3217-0.720.8410.14081.2108-0.06230.197-0.0602-0.0881-0.0297-0.0331-0.0338-0.01690.0920.57720.0566-0.01750.64870.0350.4798-53.41-95.39110.371
160.3514-0.04930.11040.4153-0.10530.3977-0.01760.04490.0506-0.0476-0.02020.0144-0.0874-0.09470.03770.54760.0515-0.02220.60520.03170.5334-66.106-78.33331.283
176.96729.5193-2.778814.8011-2.01663.15420.09380.2868-0.4826-0.3409-0.1651-0.9601-0.2148-0.33150.07130.6550.16830.15491.10720.22110.384-26.3-87.5830.675
185.55951.60712.03034.09120.41940.7706-0.12950.39220.3419-0.81480.06990.0261-0.09130.06110.05960.8383-0.00820.13610.75110.26010.4647-30.859-77.1161.069
197.43340.5193-0.76642.54012.20952.1294-0.0359-0.0122-0.1004-0.3480.2167-0.1892-0.32110.2357-0.18080.62870.03760.05330.62130.13910.4514-33.499-75.5819.864
201.0581-1.0314-0.97841.46130.38191.63020.1148-0.05460.0843-0.1677-0.0747-0.0939-0.10150.2051-0.04010.6483-0.03170.03410.68140.08760.4804-36.431-78.15711.168
217.24884.2584-2.30112.6486-1.37950.75120.18490.2649-0.18680.0721-0.1929-0.2344-0.07610.01340.0080.60540.0113-0.02260.87440.14950.4409-37.091-89.4333.86
220.9493-1.04510.05891.66250.62831.039-0.2322-0.04910.0060.36150.133-0.0133-0.0328-0.0450.09920.69170.1209-0.01690.60630.04150.4657-54.233-91.326115.882
230.4516-0.1320.14370.3874-0.07250.3566-0.0743-0.03170.01640.12820.0163-0.05160.07220.08420.0580.5790.0616-0.03190.57630.03780.5277-35.932-101.76794.735
240.1291.5441-1.334719.8596-16.975914.539-0.3330.05260.2051-1.1612.08751.72661.1099-1.6935-1.75451.07970.8921-0.74612.0525-0.80550.72-52.57-64.495124.701
254.2405-0.517-2.87052.1775-0.59053.3806-0.6575-0.3830.5740.20230.4747-0.5266-0.0324-0.12120.18270.79220.0747-0.35330.5474-0.22090.5552-39.978-62.857118.405
263.1222-1.518-0.47633.20110.19991.2057-0.4336-0.39630.09930.1960.2736-0.2629-0.07780.03240.160.67390.091-0.18260.6366-0.03650.4819-37.766-75.54114.15
270.00270.04250.28091.990213.035185.5078-0.1641-0.00950.04940.29860.38780.00621.7333.418-0.22370.95190.4482-0.67960.3731-0.58311.6234-48.531-56.358122.124
284.56295.94333.98917.74635.19463.488-0.05820.2904-0.3490.00330.3788-0.4438-0.05380.2387-0.32060.93420.253-0.22320.6746-0.03290.3493-50.696-77.474121.541
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A5 - 123
2X-RAY DIFFRACTION2A124 - 842
3X-RAY DIFFRACTION3B45 - 53
4X-RAY DIFFRACTION4B54 - 113
5X-RAY DIFFRACTION5B114 - 139
6X-RAY DIFFRACTION6B140 - 160
7X-RAY DIFFRACTION7B161 - 175
8X-RAY DIFFRACTION8C5 - 124
9X-RAY DIFFRACTION9C125 - 842
10X-RAY DIFFRACTION10D45 - 56
11X-RAY DIFFRACTION11D57 - 80
12X-RAY DIFFRACTION12D81 - 152
13X-RAY DIFFRACTION13D153 - 165
14X-RAY DIFFRACTION14D166 - 175
15X-RAY DIFFRACTION15E5 - 123
16X-RAY DIFFRACTION16E124 - 842
17X-RAY DIFFRACTION17F45 - 58
18X-RAY DIFFRACTION18F59 - 80
19X-RAY DIFFRACTION19F81 - 116
20X-RAY DIFFRACTION20F117 - 158
21X-RAY DIFFRACTION21F159 - 175
22X-RAY DIFFRACTION22G5 - 123
23X-RAY DIFFRACTION23G124 - 842
24X-RAY DIFFRACTION24H45 - 56
25X-RAY DIFFRACTION25H57 - 101
26X-RAY DIFFRACTION26H102 - 152
27X-RAY DIFFRACTION27H153 - 162
28X-RAY DIFFRACTION28H163 - 175

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