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- PDB-5a8w: METHYL-COENZYME M REDUCTASE II FROM METHANOTHERMOBACTER WOLFEII A... -

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Basic information

Entry
Database: PDB / ID: 5a8w
TitleMETHYL-COENZYME M REDUCTASE II FROM METHANOTHERMOBACTER WOLFEII AT 1. 8 A RESOLUTION
Components
  • (METHYL-COENZYME M REDUCTASE ...) x 2
  • METHYL-COENZYME M II REDUCTASE
KeywordsTRANSFERASE / POST-TRANSLATIONAL MODIFICATION / BINDING SITES / COENZYMES / DISULFIDES / MESNA / METALLOPORPHYRINS / METHANE / METHANOBACTERIUM / NICKEL / OXIDATION-REDUCTION / PHOSPHOTHREONINE
Function / homology
Function and homology information


coenzyme-B sulfoethylthiotransferase / coenzyme-B sulfoethylthiotransferase activity / methanogenesis / metal ion binding
Similarity search - Function
Methyl-coenzyme M Reductase; Chain B, domain 2 / Methyl-coenzyme M reductase, alpha/beta subunit, C-terminal / Alpha-Beta Plaits - #470 / Methyl-coenzyme M reductase, gamma subunit / Methyl-coenzyme M Reductase; Chain A, domain 1 / Methyl-coenzyme M Reductase; Chain A, domain 1 / Methyl-coenzyme M reductase, gamma subunit / Methyl-coenzyme M reductase, beta subunit / Methyl-coenzyme M reductase, beta subunit, C-terminal / Methyl-coenzyme M reductase, beta subunit, N-terminal ...Methyl-coenzyme M Reductase; Chain B, domain 2 / Methyl-coenzyme M reductase, alpha/beta subunit, C-terminal / Alpha-Beta Plaits - #470 / Methyl-coenzyme M reductase, gamma subunit / Methyl-coenzyme M Reductase; Chain A, domain 1 / Methyl-coenzyme M Reductase; Chain A, domain 1 / Methyl-coenzyme M reductase, gamma subunit / Methyl-coenzyme M reductase, beta subunit / Methyl-coenzyme M reductase, beta subunit, C-terminal / Methyl-coenzyme M reductase, beta subunit, N-terminal / Methyl-coenzyme M reductase, gamma subunit superfamily / Methyl-coenzyme M reductase gamma subunit / Methyl-coenzyme M reductase beta subunit, C-terminal domain / Methyl-coenzyme M reductase beta subunit, N-terminal domain / Methyl-coenzyme M reductase, alpha subunit, N-terminal / Methyl-coenzyme M reductase, alpha/beta subunit, C-terminal / Methyl-coenzyme M reductase, ferredoxin-like fold / Methyl-coenzyme M reductase, alpha subunit, C-terminal / Methyl-coenzyme M reductase, alpha subunit, N-terminal subdomain 2 / Methyl-coenzyme M reductase alpha subunit, C-terminal domain / Methyl-coenzyme M reductase alpha subunit, N-terminal domain / Lambda Exonuclease; Chain A / Alpha-Beta Plaits / Alpha-Beta Complex / Up-down Bundle / 2-Layer Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / 1-THIOETHANESULFONIC ACID / FACTOR 430 / Coenzyme B / Methyl-coenzyme M reductase subunit beta / Methyl-coenzyme M reductase subunit gamma / Coenzyme-B sulfoethylthiotransferase
Similarity search - Component
Biological speciesMETHANOTHERMOBACTER WOLFEII (archaea)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å
AuthorsWagner, T. / Ermler, U.
CitationJournal: Angew.Chem.Int.Ed.Engl. / Year: 2016
Title: Didehydroaspartate Modification in Methyl-Coenzyme M Reductase Catalyzing Methane Formation.
Authors: Wagner, T. / Kahnt, J. / Ermler, U. / Shima, S.
History
DepositionJul 17, 2015Deposition site: PDBE / Processing site: PDBE
Revision 1.0Aug 3, 2016Provider: repository / Type: Initial release
Revision 1.1Aug 10, 2016Group: Database references
Revision 1.2Sep 28, 2016Group: Database references
Revision 1.3Mar 29, 2017Group: Non-polymer description
Revision 1.4Jan 10, 2024Group: 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_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_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_conn.ptnr2_label_seq_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: METHYL-COENZYME M II REDUCTASE
B: METHYL-COENZYME M REDUCTASE II
C: METHYL-COENZYME M REDUCTASE II
D: METHYL-COENZYME M II REDUCTASE
E: METHYL-COENZYME M REDUCTASE II
F: METHYL-COENZYME M REDUCTASE II
G: METHYL-COENZYME M II REDUCTASE
H: METHYL-COENZYME M REDUCTASE II
I: METHYL-COENZYME M REDUCTASE II
J: METHYL-COENZYME M II REDUCTASE
K: METHYL-COENZYME M REDUCTASE II
L: METHYL-COENZYME M REDUCTASE II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)561,29036
Polymers555,04912
Non-polymers6,24124
Water52,5142915
1
A: METHYL-COENZYME M II REDUCTASE
B: METHYL-COENZYME M REDUCTASE II
C: METHYL-COENZYME M REDUCTASE II
D: METHYL-COENZYME M II REDUCTASE
E: METHYL-COENZYME M REDUCTASE II
F: METHYL-COENZYME M REDUCTASE II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)280,62718
Polymers277,5246
Non-polymers3,10212
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area57310 Å2
ΔGint-292.3 kcal/mol
Surface area61030 Å2
MethodPISA
2
G: METHYL-COENZYME M II REDUCTASE
H: METHYL-COENZYME M REDUCTASE II
I: METHYL-COENZYME M REDUCTASE II
J: METHYL-COENZYME M II REDUCTASE
K: METHYL-COENZYME M REDUCTASE II
L: METHYL-COENZYME M REDUCTASE II
hetero molecules


Theoretical massNumber of molelcules
Total (without water)280,66318
Polymers277,5246
Non-polymers3,13812
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area57400 Å2
ΔGint-282.2 kcal/mol
Surface area61030 Å2
MethodPISA
Unit cell
Length a, b, c (Å)110.391, 102.185, 118.739
Angle α, β, γ (deg.)89.20, 93.97, 90.98
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
22
/ NCS ensembles :
ID
1
2

NCS oper:
IDCodeMatrixVector
1given(0.14615, 0.01886, -0.98908), (0.01878, -0.99969, -0.01628), (-0.98908, -0.0162, -0.14646)54.70775, -135.41515, 60.85105
2given(-0.99939, -0.0349, -0.00093), (-0.0349, 0.99939, 0.00273), (0.00084, 0.00276, -1)114.36598, 51.2539, -1.29854
3given(-0.14633, 0.0154, 0.98912), (0.0118, -0.99978, 0.01731), (0.98917, 0.01421, 0.14612)64.33155, -85.84843, -62.41743
4given(0.14582, 0.01873, -0.98913), (0.0188, -0.99969, -0.01616), (-0.98913, -0.01624, -0.14613)54.74264, -135.39137, 60.82265
5given(-0.99942, -0.03406, -0.00093), (-0.03406, 0.99942, 0.0022), (0.00086, 0.00223, -1)114.43179, 51.22232, -1.34264
6given(-0.14668, 0.01531, 0.98907), (0.01185, -0.99978, 0.01723), (0.98911, 0.01424, 0.14647)64.31837, -85.86157, -62.44341
7given(0.14698, 0.01575, -0.98901), (0.01796, -0.99975, -0.01325), (-0.98898, -0.01581, -0.14723)54.38477, -135.49632, 60.88938
8given(-0.99944, -0.03324, -0.00279), (-0.03324, 0.99945, 0.00028), (0.00278, 0.00037, -1)114.60445, 51.29135, -1.6152
9given(-0.14793, 0.01724, 0.98885), (0.01217, -0.99974, 0.01925), (0.98892, 0.01489, 0.14768)64.59094, -85.96172, -62.42006

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Components

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Protein , 1 types, 4 molecules ADGJ

#1: Protein
METHYL-COENZYME M II REDUCTASE


Mass: 60929.172 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Details: GERMAN COLLECTION OF MICROORGANISMS (DSM) / Source: (natural) METHANOTHERMOBACTER WOLFEII (archaea)
References: UniProt: H7CHY2*PLUS, coenzyme-B sulfoethylthiotransferase

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METHYL-COENZYME M REDUCTASE ... , 2 types, 8 molecules BEHKCFIL

#2: Protein
METHYL-COENZYME M REDUCTASE II


Mass: 47144.555 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Details: GERMAN COLLECTION OF MICROORGANISMS (DSM) / Source: (natural) METHANOTHERMOBACTER WOLFEII (archaea)
References: UniProt: A0A1C7D1E4*PLUS, coenzyme-B sulfoethylthiotransferase
#3: Protein
METHYL-COENZYME M REDUCTASE II


Mass: 30688.428 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Details: GERMAN COLLECTION OF MICROORGANISMS (DSM) / Source: (natural) METHANOTHERMOBACTER WOLFEII (archaea)
References: UniProt: A0A1C7D1E5*PLUS, coenzyme-B sulfoethylthiotransferase

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Non-polymers , 6 types, 2939 molecules

#4: Chemical
ChemComp-COM / 1-THIOETHANESULFONIC ACID


Mass: 142.197 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6O3S2
#5: Chemical
ChemComp-TP7 / Coenzyme B / 7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE


Mass: 343.334 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C11H22NO7PS
#6: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C2H3O2
#7: Chemical
ChemComp-F43 / FACTOR 430


Mass: 906.580 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C42H51N6NiO13
#8: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2915 / Source method: isolated from a natural source / Formula: H2O

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Details

Sequence detailsMETHANOTHERMOBACTER WOLFEII GENOME SEQUENCING IS ACTUALLY IN PROGRESS AND WILL BE RELEASED SOON. ...METHANOTHERMOBACTER WOLFEII GENOME SEQUENCING IS ACTUALLY IN PROGRESS AND WILL BE RELEASED SOON. THE SEQUENCE OF THIS STRUCTURE HAS BEEN CONFIRMED BY THE EARLY SEQUENCED INFORMATION

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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: 2.4 Å3/Da / Density % sol: 49.01 % / Description: NONE
Crystal growpH: 7
Details: 13% (W/V) PEG 4000, 100 MM SODIUM ACETATE PH 4.1, AND 200 MM AMMONIUM ACETATE AT ROOM TEMPERATURE. THICK SQUARE-SHAPED CRYSTALS WERE IMMERSED IN A SOLUTION CONTAINING 30% (V/V) ETHYLENE ...Details: 13% (W/V) PEG 4000, 100 MM SODIUM ACETATE PH 4.1, AND 200 MM AMMONIUM ACETATE AT ROOM TEMPERATURE. THICK SQUARE-SHAPED CRYSTALS WERE IMMERSED IN A SOLUTION CONTAINING 30% (V/V) ETHYLENE GLYCOL, 14% (W/V) PEG 4000, 100 MM SODIUM ACETATE PH 4.1, AND 200 MM AMMONIUM ACETATE AS A CRYOPROTECTANT

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Data collection

DiffractionMean temperature: 77 K
Diffraction sourceSource: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.97857
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 11, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97857 Å / Relative weight: 1
ReflectionResolution: 1.8→48.8 Å / Num. obs: 464655 / % possible obs: 96.9 % / Observed criterion σ(I): 2.1 / Redundancy: 2.7 % / Biso Wilson estimate: 14.76 Å2 / Rmerge(I) obs: 0.12 / Net I/σ(I): 6.5
Reflection shellResolution: 1.8→1.9 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.55 / Mean I/σ(I) obs: 2.1 / % possible all: 95.1

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
XDSdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3POT

3pot


Resolution: 1.8→48.658 Å / SU ML: 0.2 / σ(F): 1.96 / Phase error: 20.37 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2007 23252 5 %
Rwork0.1653 --
obs0.1671 464550 96.84 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.8→48.658 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms38697 0 405 2915 42017
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01640246
X-RAY DIFFRACTIONf_angle_d1.52954690
X-RAY DIFFRACTIONf_dihedral_angle_d16.58824265
X-RAY DIFFRACTIONf_chiral_restr0.0856031
X-RAY DIFFRACTIONf_plane_restr0.017246
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.8-1.82050.31437600.282114398X-RAY DIFFRACTION95
1.8205-1.84190.30377800.263314393X-RAY DIFFRACTION95
1.8419-1.86430.287470.238314477X-RAY DIFFRACTION95
1.8643-1.88790.26217690.223514476X-RAY DIFFRACTION95
1.8879-1.91280.26697940.224514460X-RAY DIFFRACTION96
1.9128-1.9390.27757280.218114676X-RAY DIFFRACTION96
1.939-1.96670.25788240.212714616X-RAY DIFFRACTION96
1.9667-1.9960.24628010.198114500X-RAY DIFFRACTION96
1.996-2.02720.23177560.188514594X-RAY DIFFRACTION96
2.0272-2.06050.23957350.184514716X-RAY DIFFRACTION96
2.0605-2.0960.23587830.174514666X-RAY DIFFRACTION97
2.096-2.13410.21178320.167914648X-RAY DIFFRACTION97
2.1341-2.17520.21197670.166714741X-RAY DIFFRACTION97
2.1752-2.21960.21767820.167114689X-RAY DIFFRACTION97
2.2196-2.26780.21297290.161414734X-RAY DIFFRACTION97
2.2678-2.32060.20197840.16214775X-RAY DIFFRACTION97
2.3206-2.37860.20547900.157914715X-RAY DIFFRACTION97
2.3786-2.44290.19347480.154914784X-RAY DIFFRACTION97
2.4429-2.51480.19857370.15514861X-RAY DIFFRACTION97
2.5148-2.5960.19477460.149914815X-RAY DIFFRACTION98
2.596-2.68870.18788030.150714825X-RAY DIFFRACTION98
2.6887-2.79640.18787980.155914792X-RAY DIFFRACTION98
2.7964-2.92360.20188090.160614894X-RAY DIFFRACTION98
2.9236-3.07780.1987940.163914800X-RAY DIFFRACTION98
3.0778-3.27050.18917870.162114806X-RAY DIFFRACTION98
3.2705-3.5230.18738000.161914866X-RAY DIFFRACTION98
3.523-3.87740.16417530.146714842X-RAY DIFFRACTION98
3.8774-4.43810.15118090.129214867X-RAY DIFFRACTION98
4.4381-5.59030.15717330.133714998X-RAY DIFFRACTION98
5.5903-48.67540.16347740.154614874X-RAY DIFFRACTION98
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)
11.2079-0.10460.2771.7405-0.08480.61870.00710.1422-0.0053-0.1519-0.044-0.2430.09420.21460.03990.12480.02970.02480.20740.00550.122368.821-83.247421.6597
20.52880.03340.03271.1895-0.4140.68760.02440.0877-0.0347-0.2011-0.00920.06370.0906-0.0426-0.01980.0940.0081-0.00990.1112-0.00380.070331.9065-76.6761-0.2979
30.3245-0.00270.07670.342-0.03970.44630.02980.0358-0.0387-0.019-0.00310.01690.06370.0285-0.02990.08850.0086-0.00810.0896-0.00160.078841.8715-90.557423.7661
40.7409-0.81430.26781.2229-0.10620.6139-0.0010.08340.0084-0.1031-0.0057-0.12630.11490.14340.01440.15580.03060.01720.196400.110552.4705-78.93085.025
50.42230.2755-0.01851.1571-0.54210.878-0-0.0768-0.01780.18680.02980.11310.0211-0.0848-0.00930.09820.00830.02310.1712-0.01010.091421.4637-72.35456.2526
62.49491.3966-1.16471.7642-0.8782.28390.0632-0.25850.07970.1404-0.0962-0.0254-0.20990.12910.08650.11950.0158-0.05040.11150.01070.088229.2937-42.269143.2907
73.96332.38281.43193.12530.71151.62230.2534-0.50010.03590.3979-0.21820.07040.0378-0.2453-0.02170.17950.0099-0.00480.20820.00020.114719.124-52.013553.1548
81.23220.4937-0.32380.74420.1141.2884-0.0739-0.0470.004-0.01530.0388-0.00950.0201-0.02030.02380.09260.0036-0.01810.12210.00750.072723.8686-51.751738.421
90.77310.1460.17950.66470.16650.60970.00110.00860.0436-0.0453-0.0034-0.039-0.0608-0.0604-0.0050.11750.00610.00560.12070.01380.117727.9344-76.976149.8391
100.8011-0.07090.05660.66710.1180.48380.0237-0.1276-0.11170.1591-0.0020.02660.1169-0.0336-0.01840.1375-0.0118-0.01330.13650.03180.106836.6952-93.578859.9836
110.64630.0385-0.01470.41840.00870.42430.00060.00350.0605-0.01130.0165-0.0099-0.040.0041-0.0190.11280.0022-0.00210.12430.00810.10442.2015-80.190748.2329
125.87684.1134-3.65026.4966-2.73783.7417-0.0054-0.1320.48480.15670.14820.5617-0.078-0.1509-0.18260.10720.052-0.02140.1527-0.00030.11724.2465-68.214359.0604
130.8223-0.4099-0.0160.9539-0.02280.23250.0481-0.2061-0.00350.259-0.0165-0.18740.02240.0547-0.03330.17-0.0005-0.0470.180.00930.107161.3145-89.314758.7229
147.08764.1728-2.63053.3942-0.28923.33710.3059-0.30610.68270.4025-0.20020.2118-0.498-0.2056-0.10140.21930.0056-0.01630.1798-0.04240.137245.4114-71.440668.4936
150.5331-0.2589-0.44590.62770.29980.7388-0.0166-0.07280.04310.10240.045-0.09940.03650.1213-0.02510.09880.0066-0.03170.12470.01160.107461.0241-85.908452.3871
162.18240.65351.08783.1175-0.19972.54140.02240.0773-0.0050.09990.0173-0.408-0.06770.3120.01810.0770.0163-0.01560.18070.01710.140575.9587-86.26543.2153
176.4994.2221.03477.9074-0.34591.84080.1504-0.175-0.62340.2679-0.1044-0.80910.08910.2098-0.07280.14650.0316-0.04170.17520.02440.138974.1615-96.976450.9151
186.269-2.00110.491.0229-0.12570.19130.09180.2523-0.4536-0.0462-0.05490.13480.10610.0167-0.03240.134-0.009-0.02650.10030.00450.091847.8387-104.343742.6066
197.3064-0.30570.00440.01720.0020.0037-0.0223-0.161-0.83910.042-0.00720.29890.2181-0.15470.04470.1457-0.0347-0.00270.13970.02850.204417.2355-97.241845.5772
200.2091-0.21370.08421.1786-0.2450.83880.04440.11730.0937-0.1532-0.0712-0.247-0.02290.13440.02830.1023-0.00730.03440.18960.03240.144840.5936-51.3692-11.1212
210.5533-0.08310.14660.6706-0.12050.4742-0.0341-0.03460.06840.0964-0.0147-0.1287-0.04980.10520.04220.0811-0.0133-0.01980.12430.01610.129457.0179-57.341927.2895
220.3617-0.03960.09580.3009-0.05840.4584-0.03330.01930.07510.0408-0.0148-0.0492-0.0680.06490.050.0707-0.0146-0.01860.08230.01410.093535.5907-44.374317.333
230.39190.00010.09651.4881-0.85120.7634-0.02250.13010.0814-0.05830.004-0.1967-0.02860.1550.01960.1042-0.0106-0.0030.20860.04530.175155.9369-55.60029.5277
242.98371.04931.60991.62540.6833.1601-0.069-0.2980.1890.0364-0.02870.2495-0.1417-0.34120.12060.10030.020.04520.1907-0.010.1423-5.4344-51.788934.5796
251.8742-2.6188-1.15474.22711.62370.88610.09110.1229-0.1061-0.0717-0.1270.16190.0106-0.10290.01630.0865-0.0051-0.03780.13570.00910.08614.793-85.515525.2324
261.3879-0.13420.16982.4811.01641.5482-0.0192-0.115-0.08260.0867-0.00260.26890.1306-0.18970.03010.0879-0.0192-0.01110.14290.03960.096912.0449-87.162635.0788
273.9293-1.73891.82120.7689-0.80610.843-0.0402-0.13220.16020.13890.07160.10190.0099-0.1305-0.03330.1414-0.0080.02220.14260.00010.127522.3234-77.729826.846
280.38230.0134-0.08410.4331-0.03040.5297-0.0347-0.0183-0.00330.02490.0250.03830.0047-0.04610.01130.09990.0026-0.00750.12460.0050.11046.3121-51.652718.4837
295.3543-3.6536-4.22267.15073.89814.8926-0.2238-0.1717-0.14940.56330.15830.34020.5263-0.14560.09160.1213-0.0165-0.02020.1540.05030.1193-1.3962-67.751429.2639
300.215-0.0424-0.07330.6237-0.03050.8973-0.01920.048-0.0112-0.1715-0.0370.2017-0.0448-0.16240.04680.10940.0097-0.04520.16160.01330.15173.8776-45.8681-6.9548
313.2341-0.7784-1.97252.3792.78886.086-0.1371-0.033-0.52090.1868-0.14530.3550.632-0.56840.29830.1556-0.0808-0.01020.1987-0.00850.216-8.0362-64.19316.9943
320.75460.3027-0.34980.8431-0.19770.8636-0.0490.13940.0587-0.12150.03880.08540.0555-0.05630.02320.0914-0.0013-0.02470.11140.01880.082813.5449-48.3693-8.1112
333.0259-2.50490.57436.226-0.01435.52670.16840.37360.0306-0.6742-0.19480.0652-0.08920.0613-0.00090.104-0.0253-0.03310.20310.00560.100117.2148-49.1061-23.5064
341.5786-2.3682-0.16955.47371.73274.44010.18690.2233-0.0326-0.8221-0.28110.2424-0.3598-0.30420.06920.0549-0.0212-0.00410.18920.02650.115614.0627-42.5798-19.191
350.1731-0.1415-0.44231.4259-2.40396.26650.04850.01920.07010.1666-0.0139-0.0047-0.4450.12260.00870.0875-0.0133-0.03620.0988-0.0050.121617.4988-30.92999.2917
366.64421.4508-0.53615.0983-3.08039.19440.0535-0.37670.63560.5472-0.04970.1472-0.9664-0.09320.02120.19820.044-0.01950.1208-0.04590.155110.1566-38.854238.9826
371.04170.47690.21742.33030.33390.46230.0058-0.1141-0.0710.2289-0.0940.26680.1077-0.14250.11150.1225-0.0280.02960.18210.01940.109346.0399-36.7294-23.4641
381.32-0.64290.42550.88250.41540.7670.0305-0.0802-0.00820.0773-0.00140.08290.0991-0.0992-0.02440.1015-0.02630.01410.16820.02070.113651.6851-30.9502-22.6641
390.54850.03470.00621.10480.32360.54980.0187-0.0889-0.05070.1845-0.0002-0.09080.06940.0586-0.02260.0968-0.0101-0.01790.1130.01050.07485.154-26.5126-1.164
400.30650.00490.08370.27050.00330.3430.0235-0.0412-0.03240.0241-0.0025-0.0180.0569-0.0157-0.02330.095-0.0114-0.01320.09170.00750.086275.628-40.7064-25.2584
410.61491.01070.22411.73070.24650.46890.0255-0.1128-0.00310.1169-0.00930.11150.0528-0.14250.0010.1487-0.02390.01010.20740.01240.124464.7387-29.4297-6.4731
422.2106-0.04561.68691.6356-1.0644.2390.00440.2561-0.146-0.2137-0.0434-0.07850.2660.28330.04920.13750.02090.04290.2026-0.01930.12598.495-33.5171-63.5156
431.3629-2.0124-1.27274.55662.40331.58590.07470.13040.0322-0.2312-0.068-0.071-0.1274-0.06640.02180.0945-0.0167-0.01480.15150.01690.074391.3295-6.2525-50.1824
442.6699-1.4932-1.5881.59240.93212.43590.04860.27860.0664-0.1443-0.09010.0008-0.2058-0.15710.0720.1274-0.0294-0.04920.1119-0.00420.09386.49928.0898-44.6556
454.2073-2.48141.30412.9455-0.46111.60140.210.43320.0871-0.3093-0.2104-0.1039-0.02060.2482-0.03230.1541-0.02580.00150.19840.02840.123896.9619-1.2233-54.4993
461.6888-1.38370.13782.35060.11491.0842-0.01550.07720.0358-0.0030.0099-0.13680.02080.0523-0.02820.0833-0.0231-0.00940.14120.00460.090498.1462-2.435-43.2619
470.8041-0.27420.3920.94960.34572.4191-0.07990.04670.0197-0.11340.0409-0.05620.0210.07490.00390.0710.007-0.00680.13080.0040.104487.3346-0.3839-36.9764
480.7253-0.17180.12190.8959-0.1030.5201-0.0165-0.0179-0.00460.03170.02250.0555-0.05470.073-0.0060.1115-0.01040.00450.129-0.00320.115489.0932-26.5521-51.3296
490.72970.1828-0.01620.7275-0.1420.4425-0.00520.1224-0.1034-0.14890.0272-0.02480.09470.0246-0.0150.1386-0.0018-0.01310.1458-0.02770.099480.8191-43.5891-61.4117
500.51950.0148-0.04990.56760.08080.3405-0.00270.02530.05570.00710.01610.0145-0.02380.0021-0.02060.1138-0.0044-0.00840.1290.00230.10474.9486-30.236-49.7174
515.7453-4.5384-4.22947.27223.16634.24720.05110.14970.5803-0.28650.1041-0.5948-0.10650.1374-0.1630.1167-0.0633-0.04040.16390.02020.134692.4424-17.5931-60.5178
521.05640.1227-0.04290.85730.0510.20780.0490.2092-0.0399-0.27620.00040.15640.0051-0.0516-0.03870.1636-0.0091-0.04940.1759-0.00450.09456.1557-39.9887-60.2166
536.1555-3.4525-1.82712.05830.49742.74380.2990.53320.7421-0.3645-0.2242-0.1786-0.49250.067-0.08620.23-0.0047-0.01510.18310.0690.171871.4355-21.5788-70.2313
540.68070.124-0.20360.7474-0.2780.63020.00140.09060.0495-0.1420.02870.0990.0241-0.0866-0.03240.1043-0.0112-0.02580.11440.0070.095356.2967-36.5575-53.9205
550.5643-0.37210.4391.0972-0.23381.3244-0.0013-0.0484-0.0718-0.02610.10690.31820.0749-0.2586-0.06590.0865-0.0366-0.02250.16350.0150.120943.4773-40.4119-40.9897
564.2272-1.47810.18733.59591.18111.45560.11020.1783-0.1296-0.2784-0.19410.73780.0752-0.25140.080.1333-0.0401-0.04180.19790.02770.097441.1153-40.6604-50.8901
577.32862.89370.66181.28880.16250.15740.0796-0.1618-0.45580.0351-0.0545-0.1840.03620.0009-0.00840.12880.0082-0.02110.0841-0.01330.095680.1191-51.856-45.1936
580.31120.15250.22151.67120.09181.24590.0099-0.12790.1460.2464-0.03110.2951-0.0416-0.12130.01440.10610.02240.03090.2218-0.03730.184374.3260.974610.1314
590.6590.21790.58161.1296-0.33081.7193-0.0284-0.18580.09350.1267-0.02550.1104-0.0337-0.10780.05790.10160.00440.02040.1798-0.02510.123474.4952-4.69794.3497
600.60940.18510.12911.17120.02060.588-0.02720.07040.0862-0.1325-0.00740.1772-0.0552-0.07360.03680.08190.0052-0.02580.1198-0.00010.110758.1223-8.767-32.1002
610.3797-0.0020.10310.32090.02330.4092-0.0279-0.02880.0551-0.0138-0.00760.0358-0.0445-0.05250.03520.07550.0026-0.01610.0859-0.00890.091577.92694.2683-17.7848
621.67280.30670.90962.273-0.60171.7925-0.0770.19640.1004-0.0506-0.0071-0.202-0.0770.27520.09540.1079-0.00470.02520.1950.02550.1534121.435-0.3885-36.2098
631.82881.7425-0.94382.7962-1.39330.82750.103-0.1077-0.11350.095-0.1201-0.1143-0.01940.1167-0.01430.10850.0014-0.02850.14-0.00630.0805102.5772-35.0339-26.5492
641.4007-0.11170.28922.7198-1.43361.9839-0.02630.0875-0.0427-0.0782-0.0273-0.25620.10350.16240.06920.08480.0073-0.0160.1359-0.03410.0854105.343-36.2588-36.593
657.01771.96862.80790.56340.79931.13070.05050.12610.3029-0.06050.0024-0.0691-0.02160.1434-0.07360.13410.00440.02740.12890.00110.132394.77-27.1755-28.3268
660.2948-0.0893-0.05580.36960.08120.5427-0.02770.01670.014-0.01010.0125-0.034-0.00570.03960.01660.0961-0.0155-0.01490.12730.00890.1244109.8686-0.6656-19.9005
674.96673.1059-3.64676.7221-3.99555.3949-0.19390.1263-0.1897-0.54070.1448-0.29890.48220.16170.08440.12940.0099-0.02330.1426-0.05480.0951118.082-16.4117-30.9115
680.2701-0.0007-0.1660.66310.28320.9503-0.0377-0.0570.01410.2008-0.0154-0.2169-0.0540.17960.03610.1039-0.0164-0.06120.1573-0.0010.1639112.07454.91215.6455
693.76231.2303-1.91692.6363-3.68755.1616-0.07530.0397-0.5318-0.1792-0.2141-0.4390.57650.47590.34040.14920.0635-0.02160.18590.02970.2171124.5325-12.4409-8.309
700.6996-0.6114-0.45531.12020.34470.4977-0.0644-0.11110.02880.13620.0578-0.12940.01610.10750.00970.0976-0.0092-0.03280.1227-0.00550.0998105.75451.6094.3476
712.36610.21421.711.8919-0.68661.8477-0.1451-0.34950.09680.350.05190.041-0.2163-0.32110.06350.13150.0193-0.00850.1743-0.02920.094191.23014.97115.3081
721.42731.5313-0.15774.321-1.83294.72010.0846-0.25620.04070.7322-0.1494-0.2007-0.17440.17920.05120.07590.0225-0.02380.1873-0.03210.1197100.66975.422519.0899
730.080.071-0.31091.48722.07166.40360.01760.02640.092-0.1751-0.04290.0561-0.4266-0.14180.02090.0963-0.0103-0.04760.10680.01460.147997.983219.6939-10.6708
747.7527-0.9512-2.52397.9775.26829.52010.20190.60310.6339-0.6286-0.1068-0.1594-1.1312-0.0261-0.11960.1892-0.0243-0.0320.13090.06790.179105.550211.9926-40.3945
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESID 5 THROUGH 95 )
2X-RAY DIFFRACTION2CHAIN A AND (RESID 96 THROUGH 242 )
3X-RAY DIFFRACTION3CHAIN A AND (RESID 243 THROUGH 516 )
4X-RAY DIFFRACTION4CHAIN A AND (RESID 517 THROUGH 552 )
5X-RAY DIFFRACTION5CHAIN B AND (RESID 2 THROUGH 58 )
6X-RAY DIFFRACTION6CHAIN B AND (RESID 59 THROUGH 93 )
7X-RAY DIFFRACTION7CHAIN B AND (RESID 94 THROUGH 115 )
8X-RAY DIFFRACTION8CHAIN B AND (RESID 116 THROUGH 184 )
9X-RAY DIFFRACTION9CHAIN B AND (RESID 185 THROUGH 244 )
10X-RAY DIFFRACTION10CHAIN B AND (RESID 245 THROUGH 321 )
11X-RAY DIFFRACTION11CHAIN B AND (RESID 322 THROUGH 407 )
12X-RAY DIFFRACTION12CHAIN B AND (RESID 408 THROUGH 443 )
13X-RAY DIFFRACTION13CHAIN C AND (RESID 2 THROUGH 58 )
14X-RAY DIFFRACTION14CHAIN C AND (RESID 59 THROUGH 80 )
15X-RAY DIFFRACTION15CHAIN C AND (RESID 81 THROUGH 158 )
16X-RAY DIFFRACTION16CHAIN C AND (RESID 159 THROUGH 199 )
17X-RAY DIFFRACTION17CHAIN C AND (RESID 200 THROUGH 216 )
18X-RAY DIFFRACTION18CHAIN C AND (RESID 217 THROUGH 249 )
19X-RAY DIFFRACTION19CHAIN C AND (RESID 250 THROUGH 264 )
20X-RAY DIFFRACTION20CHAIN D AND (RESID 4 THROUGH 77 )
21X-RAY DIFFRACTION21CHAIN D AND (RESID 78 THROUGH 242 )
22X-RAY DIFFRACTION22CHAIN D AND (RESID 243 THROUGH 516 )
23X-RAY DIFFRACTION23CHAIN D AND (RESID 517 THROUGH 552 )
24X-RAY DIFFRACTION24CHAIN E AND (RESID 2 THROUGH 32 )
25X-RAY DIFFRACTION25CHAIN E AND (RESID 33 THROUGH 78 )
26X-RAY DIFFRACTION26CHAIN E AND (RESID 79 THROUGH 161 )
27X-RAY DIFFRACTION27CHAIN E AND (RESID 162 THROUGH 184 )
28X-RAY DIFFRACTION28CHAIN E AND (RESID 185 THROUGH 407 )
29X-RAY DIFFRACTION29CHAIN E AND (RESID 408 THROUGH 443 )
30X-RAY DIFFRACTION30CHAIN F AND (RESID 2 THROUGH 58 )
31X-RAY DIFFRACTION31CHAIN F AND (RESID 59 THROUGH 80 )
32X-RAY DIFFRACTION32CHAIN F AND (RESID 81 THROUGH 180 )
33X-RAY DIFFRACTION33CHAIN F AND (RESID 181 THROUGH 194 )
34X-RAY DIFFRACTION34CHAIN F AND (RESID 195 THROUGH 216 )
35X-RAY DIFFRACTION35CHAIN F AND (RESID 217 THROUGH 249 )
36X-RAY DIFFRACTION36CHAIN F AND (RESID 250 THROUGH 264 )
37X-RAY DIFFRACTION37CHAIN G AND (RESID 5 THROUGH 54 )
38X-RAY DIFFRACTION38CHAIN G AND (RESID 55 THROUGH 95 )
39X-RAY DIFFRACTION39CHAIN G AND (RESID 96 THROUGH 242 )
40X-RAY DIFFRACTION40CHAIN G AND (RESID 243 THROUGH 516 )
41X-RAY DIFFRACTION41CHAIN G AND (RESID 517 THROUGH 552 )
42X-RAY DIFFRACTION42CHAIN H AND (RESID 2 THROUGH 32 )
43X-RAY DIFFRACTION43CHAIN H AND (RESID 33 THROUGH 58 )
44X-RAY DIFFRACTION44CHAIN H AND (RESID 59 THROUGH 93 )
45X-RAY DIFFRACTION45CHAIN H AND (RESID 94 THROUGH 115 )
46X-RAY DIFFRACTION46CHAIN H AND (RESID 116 THROUGH 146 )
47X-RAY DIFFRACTION47CHAIN H AND (RESID 147 THROUGH 184 )
48X-RAY DIFFRACTION48CHAIN H AND (RESID 185 THROUGH 244 )
49X-RAY DIFFRACTION49CHAIN H AND (RESID 245 THROUGH 321 )
50X-RAY DIFFRACTION50CHAIN H AND (RESID 322 THROUGH 407 )
51X-RAY DIFFRACTION51CHAIN H AND (RESID 408 THROUGH 443 )
52X-RAY DIFFRACTION52CHAIN I AND (RESID 2 THROUGH 58 )
53X-RAY DIFFRACTION53CHAIN I AND (RESID 59 THROUGH 80 )
54X-RAY DIFFRACTION54CHAIN I AND (RESID 81 THROUGH 158 )
55X-RAY DIFFRACTION55CHAIN I AND (RESID 159 THROUGH 181 )
56X-RAY DIFFRACTION56CHAIN I AND (RESID 182 THROUGH 216 )
57X-RAY DIFFRACTION57CHAIN I AND (RESID 217 THROUGH 264 )
58X-RAY DIFFRACTION58CHAIN J AND (RESID 5 THROUGH 54 )
59X-RAY DIFFRACTION59CHAIN J AND (RESID 55 THROUGH 95 )
60X-RAY DIFFRACTION60CHAIN J AND (RESID 96 THROUGH 242 )
61X-RAY DIFFRACTION61CHAIN J AND (RESID 243 THROUGH 552 )
62X-RAY DIFFRACTION62CHAIN K AND (RESID 2 THROUGH 32 )
63X-RAY DIFFRACTION63CHAIN K AND (RESID 33 THROUGH 78 )
64X-RAY DIFFRACTION64CHAIN K AND (RESID 79 THROUGH 161 )
65X-RAY DIFFRACTION65CHAIN K AND (RESID 162 THROUGH 184 )
66X-RAY DIFFRACTION66CHAIN K AND (RESID 185 THROUGH 407 )
67X-RAY DIFFRACTION67CHAIN K AND (RESID 408 THROUGH 443 )
68X-RAY DIFFRACTION68CHAIN L AND (RESID 2 THROUGH 58 )
69X-RAY DIFFRACTION69CHAIN L AND (RESID 59 THROUGH 80 )
70X-RAY DIFFRACTION70CHAIN L AND (RESID 81 THROUGH 158 )
71X-RAY DIFFRACTION71CHAIN L AND (RESID 159 THROUGH 181 )
72X-RAY DIFFRACTION72CHAIN L AND (RESID 182 THROUGH 216 )
73X-RAY DIFFRACTION73CHAIN L AND (RESID 217 THROUGH 249 )
74X-RAY DIFFRACTION74CHAIN L AND (RESID 250 THROUGH 264 )

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