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- PDB-6rke: Molybdenum storage protein - P212121, ADP, molybdate -

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Basic information

Entry
Database: PDB / ID: 6rke
TitleMolybdenum storage protein - P212121, ADP, molybdate
Components(Molybdenum storage protein subunit ...) x 2
KeywordsMETAL BINDING PROTEIN / molybdenum storage protein / polyoxomolybdate clusters / ATP / amino acid kinase
Function / homology
Function and homology information


nutrient reservoir activity / molybdenum ion binding / cytoplasm
Similarity search - Function
Molybdenum storage protein subunit alpha/beta / Carbamate kinase / Acetylglutamate kinase-like / Aspartate/glutamate/uridylate kinase / Amino acid kinase family / Acetylglutamate kinase-like superfamily / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-8M0 / ADENOSINE-5'-DIPHOSPHATE / ADENOSINE-5'-TRIPHOSPHATE / MO(10)-O(35) Cluster / MO(8)-O(26) Cluster / Chem-M10 / MOLYBDATE ION / PHOSPHATE ION / Molybdenum storage protein subunit beta / Molybdenum storage protein subunit alpha
Similarity search - Component
Biological speciesAzotobacter vinelandii (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å
AuthorsErmler, U. / Bruenle, S.
CitationJournal: Proc Natl Acad Sci U S A / Year: 2019
Title: Molybdate pumping into the molybdenum storage protein via an ATP-powered piercing mechanism.
Authors: Steffen Brünle / Martin L Eisinger / Juliane Poppe / Deryck J Mills / Julian D Langer / Janet Vonck / Ulrich Ermler /
Abstract: The molybdenum storage protein (MoSto) deposits large amounts of molybdenum as polyoxomolybdate clusters in a heterohexameric (αβ) cage-like protein complex under ATP consumption. Here, we suggest ...The molybdenum storage protein (MoSto) deposits large amounts of molybdenum as polyoxomolybdate clusters in a heterohexameric (αβ) cage-like protein complex under ATP consumption. Here, we suggest a unique mechanism for the ATP-powered molybdate pumping process based on X-ray crystallography, cryoelectron microscopy, hydrogen-deuterium exchange mass spectrometry, and mutational studies of MoSto from . First, we show that molybdate, ATP, and Mg consecutively bind into the open ATP-binding groove of the β-subunit, which thereafter becomes tightly locked by fixing the previously disordered N-terminal arm of the α-subunit over the β-ATP. Next, we propose a nucleophilic attack of molybdate onto the γ-phosphate of β-ATP, analogous to the similar reaction of the structurally related UMP kinase. The formed instable phosphoric-molybdic anhydride becomes immediately hydrolyzed and, according to the current data, the released and accelerated molybdate is pressed through the cage wall, presumably by turning aside the Metβ149 side chain. A structural comparison between MoSto and UMP kinase provides valuable insight into how an enzyme is converted into a molecular machine during evolution. The postulated direct conversion of chemical energy into kinetic energy via an activating molybdate kinase and an exothermic pyrophosphatase reaction to overcome a proteinous barrier represents a novelty in ATP-fueled biochemistry, because normally, ATP hydrolysis initiates large-scale conformational changes to drive a distant process.
History
DepositionApr 30, 2019Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 18, 2019Provider: repository / Type: Initial release
Revision 1.1Jan 24, 2024Group: Advisory / Data collection ...Advisory / 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 / pdbx_unobs_or_zero_occ_atoms / struct_conn
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_alt_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_alt_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.pdbx_ptnr2_label_alt_id / _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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: Molybdenum storage protein subunit beta
A: Molybdenum storage protein subunit alpha
D: Molybdenum storage protein subunit beta
C: Molybdenum storage protein subunit alpha
F: Molybdenum storage protein subunit beta
E: Molybdenum storage protein subunit alpha
H: Molybdenum storage protein subunit beta
G: Molybdenum storage protein subunit alpha
J: Molybdenum storage protein subunit beta
I: Molybdenum storage protein subunit alpha
L: Molybdenum storage protein subunit beta
K: Molybdenum storage protein subunit alpha
hetero molecules


Theoretical massNumber of molelcules
Total (without water)373,43266
Polymers344,95912
Non-polymers28,47354
Water23,2571291
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: native gel electrophoresis
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area88000 Å2
ΔGint-672 kcal/mol
Surface area90000 Å2
MethodPISA
Unit cell
Length a, b, c (Å)128.060, 148.860, 183.170
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Molybdenum storage protein subunit ... , 2 types, 12 molecules BDFHJLACEGIK

#1: Protein
Molybdenum storage protein subunit beta / MoSto subunit beta


Mass: 28247.582 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Azotobacter vinelandii (strain DJ / ATCC BAA-1303) (bacteria)
Strain: DJ / ATCC BAA-1303 / Gene: mosB, Avin_43210 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P84253
#2: Protein
Molybdenum storage protein subunit alpha / Mo storage protein subunit alpha / MoSto subunit alpha


Mass: 29245.582 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Azotobacter vinelandii (strain DJ / ATCC BAA-1303) (bacteria)
Strain: DJ / ATCC BAA-1303 / Gene: mosA, Avin_43200 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P84308

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Non-polymers , 10 types, 1345 molecules

#3: Chemical
ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine diphosphate


Mass: 427.201 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C10H15N5O10P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mg
#5: Chemical
ChemComp-8M0 / bis(mu4-oxo)-tetrakis(mu3-oxo)-hexakis(mu2-oxo)-hexadecaoxo-octamolybdenum (VI) / Octamolybdate [Mo(VI)8O28]8-


Mass: 1215.503 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mo8O28
#6: Chemical
ChemComp-MOO / MOLYBDATE ION / MOLYBDATE / Molybdate


Mass: 159.938 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: MoO4 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: PO4
#8: Chemical ChemComp-LJB / MO(8)-O(26) Cluster


Mass: 1198.623 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: H15Mo8O26
#9: Chemical
ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate


Mass: 507.181 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Comment: ATP, energy-carrying molecule*YM
#10: Chemical ChemComp-M10 / (mu3-oxo)-tris(mu2-oxo)-nonakisoxo-trimolybdenum (VI) / Trimolybdate [Mo(VI)3O13]8-


Mass: 495.812 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mo3O13
#11: Chemical ChemComp-LHW / MO(10)-O(35) Cluster


Mass: 1535.506 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: H16Mo10O35
#12: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1291 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.54 Å3/Da / Density % sol: 51.62 %
Crystal growTemperature: 293 K / Method: vapor diffusion
Details: 2 mM landthanide, 0.1 M buffer system 4, ph 6.5, 30% precipitant mix 7

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 14, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.7→50 Å / Num. obs: 378712 / % possible obs: 99.2 % / Redundancy: 5.1 % / Net I/σ(I): 13.2
Reflection shellResolution: 1.7→1.8 Å / Num. unique obs: 59518

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Processing

Software
NameVersionClassification
PHENIX(1.14_3260: ???)refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4ndo

4ndo


Resolution: 1.7→49.492 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 0.57 / Phase error: 21.98
RfactorNum. reflection% reflection
Rfree0.2137 36605 5.06 %
Rwork0.1937 --
obs0.1947 723359 97.19 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 1.7→49.492 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms24089 0 1024 1291 26404
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00625994
X-RAY DIFFRACTIONf_angle_d2.5236577
X-RAY DIFFRACTIONf_dihedral_angle_d8.81420910
X-RAY DIFFRACTIONf_chiral_restr0.0464044
X-RAY DIFFRACTIONf_plane_restr0.0054466
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.7-1.71930.337113090.321622968X-RAY DIFFRACTION98
1.7193-1.73950.32313210.299623355X-RAY DIFFRACTION99
1.7395-1.76070.29112250.282923405X-RAY DIFFRACTION99
1.7607-1.7830.300712050.265923337X-RAY DIFFRACTION99
1.783-1.80650.28511960.257523432X-RAY DIFFRACTION99
1.8065-1.83120.275512270.248323390X-RAY DIFFRACTION99
1.8312-1.85740.266212550.2423161X-RAY DIFFRACTION99
1.8574-1.88510.283812180.249523167X-RAY DIFFRACTION98
1.8851-1.91460.273811840.252523036X-RAY DIFFRACTION98
1.9146-1.9460.267911840.242123079X-RAY DIFFRACTION97
1.946-1.97950.256712190.228623306X-RAY DIFFRACTION99
1.9795-2.01550.256613090.224523227X-RAY DIFFRACTION99
2.0155-2.05430.242512910.212623205X-RAY DIFFRACTION99
2.0543-2.09620.235611680.209923318X-RAY DIFFRACTION99
2.0962-2.14180.230511880.200723282X-RAY DIFFRACTION99
2.1418-2.19160.223112710.19623265X-RAY DIFFRACTION99
2.1916-2.24640.233612510.203823095X-RAY DIFFRACTION98
2.2464-2.30720.245311950.199623185X-RAY DIFFRACTION98
2.3072-2.37510.219712110.18723020X-RAY DIFFRACTION97
2.3751-2.45170.196112390.180522555X-RAY DIFFRACTION96
2.4517-2.53940.219611960.185722689X-RAY DIFFRACTION96
2.5394-2.6410.195112990.180522792X-RAY DIFFRACTION97
2.641-2.76120.213412080.186822730X-RAY DIFFRACTION97
2.7612-2.90680.210412630.188322447X-RAY DIFFRACTION95
2.9068-3.08890.220212170.188422142X-RAY DIFFRACTION94
3.0889-3.32730.216912670.195521892X-RAY DIFFRACTION93
3.3273-3.66210.190810580.182421766X-RAY DIFFRACTION92
3.6621-4.19170.172511540.159722151X-RAY DIFFRACTION94
4.1917-5.28020.142811410.139521922X-RAY DIFFRACTION93
5.2802-49.51260.184411360.186422435X-RAY DIFFRACTION95
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)
12.6046-0.5395-4.01679.5241-1.47769.8607-0.2012-0.3268-0.21320.40020.1252-0.7160.26490.7863-0.0110.1367-0.025-0.08410.2515-0.00960.217775.7846-24.8874-35.9963
21.1627-1.04771.27761.6532-1.6522.3860.03930.20680.0284-0.1871-0.0871-0.16430.10620.240.05550.1713-0.04080.0380.14-0.01860.190465.3611-12.7189-72.0745
33.3731-1.0574-2.74950.63150.74212.5331-0.0467-0.0477-0.0624-0.0529-0.0096-0.05420.00770.06530.06560.1613-0.0236-0.00020.12910.00460.170952.0023-14.2183-66.6575
49.8007-8.45759.03522.034-7.13798.5073-0.1267-0.6426-0.1270.592-0.2497-0.29830.34280.09650.17370.4147-0.0167-0.05950.26950.01980.351466.2596-25.6262-70.3865
50.76110.1432-0.07761.2014-0.75621.3671-0.01340.063-0.0326-0.0821-0.0107-0.10710.01490.09120.02820.1227-0.01860.00180.1213-0.00270.152461.0825-11.1275-61.0447
68.13711.42544.33220.45291.53575.3579-0.22960.16460.5403-0.06050.0513-0.0909-0.45910.01340.19250.2253-0.03260.01570.1146-0.00820.233465.5717.395-59.1762
70.8938-0.20560.32351.3485-0.27180.6931-0.01180.05540.1484-0.0948-0.0021-0.2616-0.0770.17730.0220.191-0.04570.02020.1702-0.00550.232968.4385-3.4202-62.5087
84.0822-1.2493-0.55573.6744.99327.2018-0.02380.13110.2968-0.14470.051-0.0288-0.48030.1976-0.04410.1773-0.0191-0.00960.08960.04520.165247.25320.3059-62.6802
90.93560.2975-0.46250.5736-0.09510.4650.0047-0.00560.0076-0.0131-0.0052-0.0171-0.0023-0.00970.00140.15020.0046-0.01470.15050.00090.14353.0805-29.9642-42.5422
103.4517-1.34512.6441.4349-1.37163.9692-0.0967-0.17950.21240.21690.0044-0.169-0.28340.13740.08880.1457-0.0209-0.0030.1413-0.01940.119357.1004-18.0973-31.4752
115.58961.5241-0.9923.63410.84335.2871-0.0092-0.24590.40390.09540.05450.3161-0.3776-0.2427-0.03660.15110.0094-0.01180.1687-0.01820.093647.7516-21.4412-27.1655
129.0502-3.0502-1.80258.63510.52997.14490.28520.57720.8663-0.2019-0.604-0.0312-1.60090.36120.30110.5061-0.024-0.08150.32960.04520.342438.3484-3.677-82.2062
130.8236-0.6502-0.27621.80980.30650.45950.08160.13030.0192-0.2586-0.0649-0.1223-0.01060.0676-0.01490.23160.00840.01040.2218-0.0120.116450.5757-33.1453-87.832
144.65890.9046-1.36850.5192-0.12010.64580.0439-0.01920.0714-0.04790.0226-0.03470.03680.0237-0.07720.23620.0110.01630.17-0.00640.150246.9631-45.7778-79.0736
151.75622.25211.72535.1322-2.47632.07230.0143-0.30940.52450.30870.11120.259-0.9812-0.1957-0.07860.37830.03730.01190.2586-0.0510.322462.665-33.4171-80.4032
166.3763-0.3953-3.22870.67440.01261.6986-0.06150.1144-0.1276-0.05230.05430.05950.0613-0.04210.00060.2096-0.0013-0.00230.139-0.01150.132740.663-36.4453-81.7413
171.5011-0.6672-0.11622.29940.11181.28510.0470.279-0.0717-0.3825-0.050.03130.0917-0.038-0.00910.26150.00980.0260.2286-0.01990.117144.6311-39.8199-98.5587
185.3363-4.47891.97378.5405-2.2835.39180.01210.32130.0039-0.4744-0.05830.01380.1531-0.07230.04780.2862-0.0646-0.00310.2076-0.03530.210935.545-53.3277-87.1746
190.71640.2502-0.37630.3959-0.29870.9762-0.02120.0234-0.0827-0.05760.0045-0.01780.065-0.03430.02360.14610.0058-0.00230.137-0.00350.157633.9715-23.4861-66.0079
201.6329-0.6487-0.12653.80710.59192.1735-0.01330.19950.0598-0.33480.01330.2573-0.0851-0.22710.00590.11380.0083-0.02590.17480.01270.125620.0108-20.794-74.3548
212.02995.7649-5.48846.0135-3.27276.211-0.31181.4934-1.5887-1.0648-0.1442-0.58260.4401-0.49090.41220.60280.0171-0.03480.4568-0.13020.52251.1173-68.3852-80.395
221.24980.59690.46840.57690.43830.80990.03650.1619-0.1643-0.05890.0373-0.1880.11050.1582-0.08080.20570.06760.02830.18750.00270.249871.0699-49.9005-64.5415
231.90010.721-1.73270.9755-0.9482.558-0.02770.0921-0.098-0.06150.0077-0.13730.04820.01550.02950.12930.0213-0.00290.1271-0.00620.16867.3055-41.0907-51.9312
246.1935-3.24980.12775.43954.2624.98190.36291.1552-0.4471-0.3425-0.22790.61180.1438-0.49780.28930.33130.0204-0.0440.36210.00510.314869.6443-37.5789-71.4682
251.64120.8472-1.53890.212-0.62931.96650.0240.0680.02310.0272-0.0080.01630.0059-0.0348-0.02360.19560.0376-0.00940.16750.0070.212463.2847-51.3662-55.4765
260.99960.10880.1161.54130.19041.37210.04070.0705-0.1592-0.073-0.0541-0.2840.22230.25890.01850.19810.07590.02290.21160.01050.284879.7409-56.8332-56.1452
274.04721.79760.24337.40880.38014.6112-0.067-0.0731-0.20020.0850.0553-0.45170.06230.22690.03860.10830.0396-0.03580.15220.02180.142772.6047-49.1636-39.5267
280.55770.1106-0.22940.1602-0.03970.85250.01120.0092-0.089-0.04480.0083-0.02570.1216-0.0303-0.01560.20640.0064-0.00630.14240.00880.18639.5662-55.9021-60.1792
291.346-0.4856-0.73650.49760.3610.877-0.014-0.01560.103-0.00910.0418-0.03810.02030.055-0.0330.20170.0012-0.0110.14940.01310.16641.3693-46.8188-60.7225
301.815-0.6332-0.85470.40870.54241.48270.0389-0.0183-0.0469-0.0523-0.0113-0.05110.08990.1134-0.02870.18940.0125-0.01140.14280.01060.203748.1342-55.9595-57.8214
316.74181.92943.19326.00951.95315.17820.28320.3094-0.742-0.4558-0.0695-0.11661.01230.2724-0.17550.4140.02470.02120.1609-0.01860.326741.8034-76.598-60.6322
324.09630.13810.54750.6389-0.13852.055-0.03580.0967-0.3076-0.009-0.0124-0.06850.33580.04790.03950.2079-0.00040.0010.07310.01690.211842.1197-65.9288-53.8502
339.236-0.03244.6676.6935-0.57643.150.2678-0.9366-0.57530.0650.0039-0.17040.4115-0.3969-0.27760.2035-0.01640.01810.20410.04840.156641.1-69.6962-45.9961
342.7999-0.2378-3.00221.29231.27239.3897-0.02520.2117-0.1092-0.0523-0.07910.54650.2078-0.66550.13220.1611-0.0175-0.03830.27490.08740.3727-22.7286-41.2478-47.1036
351.65150.5622-1.05971.023-0.62251.76490.0178-0.10050.09810.19390.02730.2352-0.0345-0.2074-0.05480.18220.01430.07330.2061-0.02190.2571-7.64-22.0756-19.7892
367.80667.55882.04337.46381.35686.1299-0.2923-0.0523-0.8719-0.307-0.0747-0.0831.35920.61160.36240.51850.06640.07110.32180.00630.3938-14.1351-38.2404-16.9912
371.7262-0.0795-0.42910.99480.38931.60150.0242-0.03270.24180.01070.0160.3341-0.2375-0.338-0.03820.2170.0480.04970.25220.02890.3759-18.2188-18.0358-29.7915
383.04271.37811.84693.9001-2.76156.23130.0816-0.14270.262-0.065-0.08530.2858-0.5556-0.3446-0.01450.29580.05160.0660.2317-0.02580.4252-4.0999-7.5134-27.9319
391.38510.5416-0.51250.5741-0.16640.6454-0.01540.00780.0346-0.06070.050.12040.0063-0.0839-0.02980.1546-0.0045-0.02520.16980.04680.1841.5214-39.4142-50.581
401.7459-0.385-0.11580.90220.21630.3644-0.0643-0.07960.03360.09880.07370.06610.0322-0.0308-0.01090.1377-0.0173-0.00950.13280.03960.12754.6771-41.5023-42.1013
417.1414-2.2467-2.91831.48360.62951.4692-0.0136-0.26240.21040.10570.1080.14770.0244-0.0073-0.03430.1468-0.03210.00580.14880.02790.1926-5.3941-35.0677-42.7201
420.54460.2965-0.09131.70530.11551.4036-0.040.07220.0499-0.10080.10180.24420.0906-0.2781-0.04120.1227-0.0209-0.01920.18540.07270.2085-3.7954-33.577-56.7917
434.10440.4530.75124.58116.27898.98340.08010.3880.3584-0.2109-0.05220.2347-0.1598-0.4239-0.06340.2061-0.0152-0.06160.30290.19450.3088-10.7014-28.9978-65.9344
441.3696-0.0745-0.60092.18171.72022.3084-0.04140.17210.2083-0.11760.09580.2505-0.1369-0.1458-0.05020.1833-0.0191-0.03880.2120.09930.2173-1.6908-30.1902-57.765
456.6033-2.0065-3.78333.54852.58218.99390.0306-0.14511.3252-0.65390.3441-0.089-1.0465-0.1011-0.39690.2668-0.0158-0.07680.26890.06090.46161.0979-23.2133-61.5888
465.8586-0.05932.91416.2138-0.36259.5149-0.1291-0.34031.05480.2240.09780.0719-1.3435-0.33520.060.5171-0.02440.11760.2527-0.09360.41599.1347-9.7583-7.1304
470.5335-0.0168-0.0821.7733-0.63430.73180.084-0.14770.0110.222-0.0370.1762-0.0702-0.1232-0.06110.2745-0.04360.05650.3164-0.00260.19020.7209-47.72160.3144
486.21080.6875-1.4610.4899-0.35610.86070.1109-0.03850.14350.1065-0.02890.0609-0.0739-0.0527-0.09720.1703-0.01920.02450.18170.01320.110711.3911-49.8155-9.0419
492.0328-8.07061.16586.62522.61089.96440.26270.36340.4313-0.634-0.08690.098-1.1123-0.2568-0.02470.3867-0.04340.01990.33130.03870.3327-7.3168-43.1771-8.955
505.73461.4571-2.52461.1169-0.66421.17810.026-0.01690.0553-0.0485-0.0371-0.0499-0.03110.033-0.01350.2345-0.02550.00950.22790.0190.149314.2553-38.7002-6.7502
510.131-0.3610.61272.591-1.81572.84920.0654-0.2139-0.00690.08390.03560.0962-0.1043-0.0228-0.12670.279-0.05230.07940.317-0.00220.19759.4763-45.12797.7452
521.588-1.087-2.3258.55953.84244.42410.0023-0.1980.06940.38040.0569-0.5776-0.16840.5399-0.07150.2543-0.0719-0.02370.42250.00040.17118.9465-43.150313.4118
531.07630.6392-0.5623.3143-1.42822.10730.102-0.30340.08540.3348-0.03290.1382-0.2338-0.0489-0.06380.2395-0.02790.0360.2965-0.00310.14726.8635-40.21728.9652
542.12671.62892.87856.15513.44812.39740.1696-0.3231-0.05180.5809-0.1535-0.09930.09830.1120.00910.2997-0.01380.01330.30250.04150.206824.1264-53.0608-0.2164
552.1017-0.211-0.90990.8455-0.02060.91580.0396-0.10450.09690.1425-0.01330.0139-0.0825-0.0118-0.03460.1641-0.02940.00570.1546-0.02140.144219.1692-21.972-24.2307
560.7174-0.2045-0.71540.4720.27523.1238-0.0028-0.1366-0.04910.15170.02310.12970.1424-0.04310.00010.1816-0.01970.02630.19360.00520.192914.049-28.3592-22.7454
571.7649-0.32710.38743.4957-0.77832.2108-0.0127-0.40180.3330.464-0.0541-0.1464-0.2682-0.06390.05320.202-0.03080.00030.2383-0.05650.208527.4456-16.9904-15.2245
586.36621.9798-1.30546.8907-0.69627.9611-0.1432-0.4846-0.2820.6879-0.3185-0.93430.86290.74570.38070.33480.0225-0.02240.27780.00580.258736.6294-20.9202-15.7624
599.14510.1884-3.65326.98343.39957.7136-0.1448-0.8196-0.26360.91010.1768-0.35850.47480.6326-0.1250.29680.0018-0.05840.27360.10410.257915.7769-73.5228-11.4611
600.36560.0497-0.11140.3761-0.29020.62590.0027-0.03490.03990.04960.03030.1266-0.0061-0.086-0.02720.1772-0.04390.01640.22350.02920.2318-12.6813-55.8735-31.7776
612.1141-1.29172.26969.6479-2.7892.06390.015-0.76980.31580.5393-0.0019-0.5531-0.58850.5932-0.01460.2803-0.0405-0.02710.3375-0.01560.2824-12.6761-49.7263-17.2545
621.29850.7376-0.23071.398-0.36860.6253-0.06740.098-0.0004-0.09340.06560.06830.0130.01350.00470.188-0.03380.00350.20610.02670.1929-9.3873-68.7727-33.8419
633.8909-1.90441.10933.0213-0.91681.7914-0.0116-0.2623-0.22920.2730.05310.27730.1258-0.2451-0.05070.2009-0.06070.02170.17540.00310.1927-15.246-71.0618-26.3922
646.125-5.0577-0.09124.41220.27296.75370.0126-0.0001-0.2175-0.04950.0290.23820.2815-0.12120.03510.2106-0.1112-0.01490.23830.02060.2166-10.7659-64.1238-48.0966
651.09740.1934-0.9250.5475-0.66262.68170.0268-0.0893-0.0260.0206-0.039-0.01140.12080.06460.01940.1506-0.00150.00260.12820.01270.155422.211-57.9523-27.275
661.87741.6782-1.00342.157-1.62261.79620.0477-0.02720.10760.00930.00050.10350.0202-0.1044-0.040.16820.01610.0110.1527-0.0110.147517.3265-49.8513-27.5215
676.17414.7831-3.07964.9967-3.30372.6724-0.04850.02510.0576-0.03980.08370.14030.0851-0.1788-0.09230.1405-0.0209-0.00070.1707-0.00410.08811.1907-60.2013-26.2594
683.2226-0.37221.13921.10870.63972.4743-0.0213-0.2553-0.17520.1665-0.0159-0.00640.3695-0.00840.01680.1932-0.02210.02180.16170.04070.167522.9636-67.95-29.116
698.6927-0.46726.07136.30570.06987.26490.4605-0.4586-1.01490.4244-0.09190.03560.9983-0.0566-0.39450.38820.00460.04010.23360.04550.318925.644-79.91-29.5042
704.01070.34241.23620.95550.03883.42370.0027-0.1372-0.2515-0.0305-0.03460.05220.3775-0.02950.0280.16210.01310.01340.08780.01270.162923.3389-68.5981-33.03
712.05480.6542-2.30047.20431.05455.594-0.18360.583-0.191-0.74980.10740.55240.5175-0.07980.01250.326-0.0212-0.03450.19870.05770.300725.2938-71.6953-40.8027
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'B' and (resid 3 through 28 )
2X-RAY DIFFRACTION2chain 'B' and (resid 29 through 68 )
3X-RAY DIFFRACTION3chain 'B' and (resid 69 through 121 )
4X-RAY DIFFRACTION4chain 'B' and (resid 122 through 137 )
5X-RAY DIFFRACTION5chain 'B' and (resid 138 through 199 )
6X-RAY DIFFRACTION6chain 'B' and (resid 200 through 219 )
7X-RAY DIFFRACTION7chain 'B' and (resid 220 through 270 )
8X-RAY DIFFRACTION8chain 'A' and (resid 5 through 30 )
9X-RAY DIFFRACTION9chain 'A' and (resid 31 through 169 )
10X-RAY DIFFRACTION10chain 'A' and (resid 170 through 243 )
11X-RAY DIFFRACTION11chain 'A' and (resid 244 through 276 )
12X-RAY DIFFRACTION12chain 'D' and (resid 3 through 14 )
13X-RAY DIFFRACTION13chain 'D' and (resid 15 through 68 )
14X-RAY DIFFRACTION14chain 'D' and (resid 69 through 121 )
15X-RAY DIFFRACTION15chain 'D' and (resid 122 through 142 )
16X-RAY DIFFRACTION16chain 'D' and (resid 143 through 179 )
17X-RAY DIFFRACTION17chain 'D' and (resid 180 through 270 )
18X-RAY DIFFRACTION18chain 'C' and (resid 6 through 30 )
19X-RAY DIFFRACTION19chain 'C' and (resid 31 through 169 )
20X-RAY DIFFRACTION20chain 'C' and (resid 170 through 276 )
21X-RAY DIFFRACTION21chain 'F' and (resid 2 through 14 )
22X-RAY DIFFRACTION22chain 'F' and (resid 15 through 68 )
23X-RAY DIFFRACTION23chain 'F' and (resid 69 through 121 )
24X-RAY DIFFRACTION24chain 'F' and (resid 122 through 142 )
25X-RAY DIFFRACTION25chain 'F' and (resid 143 through 179 )
26X-RAY DIFFRACTION26chain 'F' and (resid 180 through 270 )
27X-RAY DIFFRACTION27chain 'E' and (resid 5 through 30 )
28X-RAY DIFFRACTION28chain 'E' and (resid 31 through 97 )
29X-RAY DIFFRACTION29chain 'E' and (resid 98 through 143 )
30X-RAY DIFFRACTION30chain 'E' and (resid 144 through 190 )
31X-RAY DIFFRACTION31chain 'E' and (resid 191 through 221 )
32X-RAY DIFFRACTION32chain 'E' and (resid 222 through 261 )
33X-RAY DIFFRACTION33chain 'E' and (resid 262 through 276 )
34X-RAY DIFFRACTION34chain 'H' and (resid 3 through 37 )
35X-RAY DIFFRACTION35chain 'H' and (resid 38 through 121 )
36X-RAY DIFFRACTION36chain 'H' and (resid 122 through 142 )
37X-RAY DIFFRACTION37chain 'H' and (resid 143 through 270 )
38X-RAY DIFFRACTION38chain 'G' and (resid 5 through 30 )
39X-RAY DIFFRACTION39chain 'G' and (resid 31 through 97 )
40X-RAY DIFFRACTION40chain 'G' and (resid 98 through 143 )
41X-RAY DIFFRACTION41chain 'G' and (resid 144 through 169 )
42X-RAY DIFFRACTION42chain 'G' and (resid 170 through 204 )
43X-RAY DIFFRACTION43chain 'G' and (resid 205 through 221 )
44X-RAY DIFFRACTION44chain 'G' and (resid 222 through 261 )
45X-RAY DIFFRACTION45chain 'G' and (resid 262 through 276 )
46X-RAY DIFFRACTION46chain 'J' and (resid 4 through 28 )
47X-RAY DIFFRACTION47chain 'J' and (resid 29 through 68 )
48X-RAY DIFFRACTION48chain 'J' and (resid 69 through 121 )
49X-RAY DIFFRACTION49chain 'J' and (resid 122 through 142 )
50X-RAY DIFFRACTION50chain 'J' and (resid 143 through 179 )
51X-RAY DIFFRACTION51chain 'J' and (resid 180 through 199 )
52X-RAY DIFFRACTION52chain 'J' and (resid 200 through 227 )
53X-RAY DIFFRACTION53chain 'J' and (resid 228 through 270 )
54X-RAY DIFFRACTION54chain 'I' and (resid 5 through 30 )
55X-RAY DIFFRACTION55chain 'I' and (resid 31 through 97 )
56X-RAY DIFFRACTION56chain 'I' and (resid 98 through 169 )
57X-RAY DIFFRACTION57chain 'I' and (resid 170 through 261 )
58X-RAY DIFFRACTION58chain 'I' and (resid 262 through 276 )
59X-RAY DIFFRACTION59chain 'L' and (resid 4 through 28 )
60X-RAY DIFFRACTION60chain 'L' and (resid 29 through 121 )
61X-RAY DIFFRACTION61chain 'L' and (resid 122 through 142 )
62X-RAY DIFFRACTION62chain 'L' and (resid 143 through 227 )
63X-RAY DIFFRACTION63chain 'L' and (resid 228 through 270 )
64X-RAY DIFFRACTION64chain 'K' and (resid 5 through 30 )
65X-RAY DIFFRACTION65chain 'K' and (resid 31 through 97 )
66X-RAY DIFFRACTION66chain 'K' and (resid 98 through 143 )
67X-RAY DIFFRACTION67chain 'K' and (resid 144 through 169 )
68X-RAY DIFFRACTION68chain 'K' and (resid 170 through 204 )
69X-RAY DIFFRACTION69chain 'K' and (resid 205 through 221 )
70X-RAY DIFFRACTION70chain 'K' and (resid 222 through 261 )
71X-RAY DIFFRACTION71chain 'K' and (resid 262 through 276 )

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