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- PDB-4ue2: Structure of air-treated anaerobically purified D. fructosovorans... -

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Basic information

Entry
Database: PDB / ID: 4ue2
TitleStructure of air-treated anaerobically purified D. fructosovorans NiFe-hydrogenase
Components
  • HYDROGENASE (NIFE) SMALL SUBUNIT HYDA
  • NICKEL-DEPENDENT HYDROGENASE LARGE SUBUNIT
KeywordsOXIDOREDUCTASE / NI-SIB STATE / NI-B STATE
Function / homology
Function and homology information


cytochrome-c3 hydrogenase / cytochrome-c3 hydrogenase activity / ferredoxin hydrogenase complex / ferredoxin hydrogenase activity / 3 iron, 4 sulfur cluster binding / nickel cation binding / 4 iron, 4 sulfur cluster binding / periplasmic space / metal ion binding
Similarity search - Function
Cytochrome-c3 Hydrogenase; Chain A, domain 2 / Cytochrome-c3 hydrogenase, C-terminal domain / NADH:ubiquinone oxidoreductase-like, 20kDa subunit / Cytochrome-c3 Hydrogenase; chain B / Cytochrome-c3 Hydrogenase, chain B / [NiFe]-hydrogenase, small subunit / Cytochrome-c3 hydrogenase, C-terminal / [NiFe]-hydrogenase, small subunit, C-terminal domain superfamily / NiFe/NiFeSe hydrogenase small subunit C-terminal / Nickel-dependent hydrogenases large subunit signature 2. ...Cytochrome-c3 Hydrogenase; Chain A, domain 2 / Cytochrome-c3 hydrogenase, C-terminal domain / NADH:ubiquinone oxidoreductase-like, 20kDa subunit / Cytochrome-c3 Hydrogenase; chain B / Cytochrome-c3 Hydrogenase, chain B / [NiFe]-hydrogenase, small subunit / Cytochrome-c3 hydrogenase, C-terminal / [NiFe]-hydrogenase, small subunit, C-terminal domain superfamily / NiFe/NiFeSe hydrogenase small subunit C-terminal / Nickel-dependent hydrogenases large subunit signature 2. / Nickel-dependent hydrogenases large subunit signature 1. / [NiFe]-hydrogenase, small subunit, N-terminal domain superfamily / Nickel-dependent hydrogenase, large subunit, nickel binding site / Nickel-dependent hydrogenase, large subunit / Nickel-dependent hydrogenase / Twin-arginine translocation pathway, signal sequence, bacterial/archaeal / NADH:ubiquinone oxidoreductase-like, 20kDa subunit / NADH ubiquinone oxidoreductase, 20 Kd subunit / [NiFe]-hydrogenase, large subunit / Twin arginine translocation (Tat) signal profile. / Twin-arginine translocation pathway, signal sequence / Few Secondary Structures / Irregular / Rossmann fold / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
FE3-S4 CLUSTER / CARBONMONOXIDE-(DICYANO) IRON / NICKEL (II) ION / IRON/SULFUR CLUSTER / Nickel-dependent hydrogenase large subunit / cytochrome-c3 hydrogenase / Periplasmic [NiFe] hydrogenase small subunit / Periplasmic [NiFe] hydrogenase large subunit
Similarity search - Component
Biological speciesDESULFOVIBRIO FRUCTOSOVORANS (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.02 Å
AuthorsVolbeda, A. / Martin, L. / Liebgott, P.-P. / Fontecilla-Camps, J.C.
CitationJournal: Metallomics / Year: 2015
Title: [Nife]-Hydrogenases Revisited: Nickel-Carboxamido Bond Formation in a Variant with Accrued O2-Tolerance and a Tentative Re-Interpretation of Ni-Si States.
Authors: Volbeda, A. / Martin, L. / Liebgott, P.-P. / De Lacey, A.L. / Fontecilla-Camps, J.C.
History
DepositionDec 15, 2014Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 25, 2015Provider: repository / Type: Initial release
Revision 1.1Apr 22, 2015Group: Database references
Revision 1.2Mar 6, 2019Group: Data collection / Derived calculations ...Data collection / Derived calculations / Experimental preparation / Other
Category: exptl_crystal_grow / pdbx_database_proc ...exptl_crystal_grow / pdbx_database_proc / pdbx_database_status / struct_conn
Item: _exptl_crystal_grow.temp / _pdbx_database_status.recvd_author_approval / _struct_conn.pdbx_leaving_atom_flag
Revision 1.3Dec 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_conn_type / 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_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_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_conn_type.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: HYDROGENASE (NIFE) SMALL SUBUNIT HYDA
B: HYDROGENASE (NIFE) SMALL SUBUNIT HYDA
C: HYDROGENASE (NIFE) SMALL SUBUNIT HYDA
Q: NICKEL-DEPENDENT HYDROGENASE LARGE SUBUNIT
R: NICKEL-DEPENDENT HYDROGENASE LARGE SUBUNIT
S: NICKEL-DEPENDENT HYDROGENASE LARGE SUBUNIT
hetero molecules


Theoretical massNumber of molelcules
Total (without water)268,54630
Polymers264,4076
Non-polymers4,13924
Water32,3551796
1
C: HYDROGENASE (NIFE) SMALL SUBUNIT HYDA
S: NICKEL-DEPENDENT HYDROGENASE LARGE SUBUNIT
hetero molecules


Theoretical massNumber of molelcules
Total (without water)89,4469
Polymers88,1362
Non-polymers1,3107
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8880 Å2
ΔGint-122.5 kcal/mol
Surface area24990 Å2
MethodPISA
2
B: HYDROGENASE (NIFE) SMALL SUBUNIT HYDA
R: NICKEL-DEPENDENT HYDROGENASE LARGE SUBUNIT
hetero molecules


Theoretical massNumber of molelcules
Total (without water)89,56211
Polymers88,1362
Non-polymers1,4269
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9230 Å2
ΔGint-126.9 kcal/mol
Surface area25330 Å2
MethodPISA
3
A: HYDROGENASE (NIFE) SMALL SUBUNIT HYDA
Q: NICKEL-DEPENDENT HYDROGENASE LARGE SUBUNIT
hetero molecules


Theoretical massNumber of molelcules
Total (without water)89,53810
Polymers88,1362
Non-polymers1,4028
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area9140 Å2
ΔGint-121.6 kcal/mol
Surface area25160 Å2
MethodPISA
Unit cell
Length a, b, c (Å)65.090, 99.650, 184.170
Angle α, β, γ (deg.)90.00, 91.16, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
12A
22B
32C
13A
23B
33C
14Q
24R
34S
15Q
25R
35S
16Q
26R
36S

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1111A8 - 28
2111B8 - 28
3111C8 - 28
1211A31 - 36
2211B31 - 36
3211C31 - 36
1311A40 - 53
2311B40 - 53
3311C40 - 53
1411A56 - 57
2411B56 - 57
3411C56 - 57
1511A59 - 60
2511B59 - 60
3511C59 - 60
1611A63 - 64
2611B63 - 64
3611C63 - 64
1711A69 - 70
2711B69 - 70
3711C69 - 70
1811A72 - 81
2811B72 - 81
3811C72 - 81
1911A86 - 91
2911B86 - 91
3911C86 - 91
11011A93 - 94
21011B93 - 94
31011C93 - 94
1121A173 - 175
2121B173 - 175
3121C173 - 175
1221A178 - 179
2221B178 - 179
3221C178 - 179
1321A183 - 187
2321B183 - 187
3321C183 - 187
1421A199 - 202
2421B199 - 202
3421C199 - 202
1521A204
2521B204
3521C204
1621A207 - 208
2621B207 - 208
3621C207 - 208
1721A210 - 213
2721B210 - 213
3721C210 - 213
1821A216 - 220
2821B216 - 220
3821C216 - 220
1921A222 - 228
2921B222 - 228
3921C222 - 228
11021A230 - 233
21021B230 - 233
31021C230 - 233
1131A235 - 254
2131B235 - 254
3131C235 - 254
1231A256 - 258
2231B256 - 258
3231C256 - 258
1331A260 - 261
2331B260 - 261
3331C260 - 261
1431A265 - 266
2431B265 - 266
3431C265 - 266
1141Q15 - 32
2141R15 - 32
3141S15 - 32
1241Q41 - 56
2241R41 - 56
3241S41 - 56
1341Q58 - 61
2341R58 - 61
3341S58 - 61
1441Q58 - 91
2441R58 - 91
3441S58 - 91
1541Q95 - 115
2541R95 - 115
3541S95 - 115
1641Q117 - 130
2641R117 - 130
3641S117 - 130
1741Q177 - 180
2741R177 - 180
3741S177 - 180
1841Q197 - 205
2841R197 - 205
3841S197 - 205
1941Q215 - 240
2941R215 - 240
3941S215 - 240
11041Q423 - 439
21041R423 - 439
31041S423 - 439
1151Q468 - 483
2151R468 - 483
3151S468 - 483
1251Q493 - 505
2251R493 - 505
3251S493 - 505
1351Q521 - 525
2351R521 - 525
3351S521 - 525
1451Q530 - 533
2451R530 - 533
3451S530 - 533
1551Q534 - 549
2551R534 - 549
3551S534 - 549
1651Q550 - 553
2651R550 - 553
3651S550 - 553
1161Q280 - 286
2161R280 - 286
3161S280 - 286
1261Q289 - 299
2261R289 - 299
3261S289 - 299
1361Q301 - 302
2361R301 - 302
3361S301 - 302
1461Q304 - 318
2461R304 - 318
3461S304 - 318
1561Q368 - 376
2561R368 - 376
3561S368 - 376
1661Q380 - 392
2661R380 - 392
3661S380 - 392

NCS ensembles :
ID
1
2
3
4
5
6

NCS oper:
IDCodeMatrixVector
1given(0.39211, -0.746702, 0.537295), (-0.754797, -0.595025, -0.276091), (0.525862, -0.29729, -0.796924)29.936, 73.106, 54.791
2given(0.384845, 0.743865, 0.546406), (0.73939, -0.602806, 0.299879), (0.552446, 0.2886, -0.781993)-5.744, 53.802, 114.976
3given(0.388714, -0.745225, 0.541794), (-0.751178, -0.596834, -0.281994), (0.53351, -0.297369, -0.791795)29.91, 73.179, 54.707
4given(0.381173, 0.744294, 0.548392), (0.738146, -0.602162, 0.304207), (0.55664, 0.288837, -0.778926)-5.727, 53.776, 114.926
5given(1), (1), (1)
6given(0.390582, -0.753225, 0.529242), (-0.747949, -0.594816, -0.294562), (0.536673, -0.280795, -0.795698)14.4441, 82.07063, 48.02131
7given(0.382854, 0.738418, 0.555123), (0.743238, -0.603087, 0.289627), (0.548653, 0.301704, -0.779715)-101.2888, 3.44239, 76.55957
8given(1), (1), (1)
9given(0.398657, -0.754288, 0.521654), (-0.743376, -0.598889, -0.297866), (0.53709, -0.269039, -0.79947)14.67931, 82.27065, 47.53409
10given(0.387338, 0.742167, 0.546953), (0.745536, -0.601151, 0.287739), (0.542352, 0.296321, -0.786161)-100.54207, 3.50139, 77.70268
11given(1), (1), (1)
12given(0.395446, -0.754675, 0.523534), (-0.741545, -0.598659, -0.30285), (0.541972, -0.268463, -0.796363)14.69721, 82.56107, 47.16584
13given(0.38573, 0.740107, 0.550867), (0.746065, -0.601473, 0.285686), (0.54277, 0.300785, -0.784174)-100.92255, 3.79806, 77.14828
14given(1), (1), (1)
15given(0.39067, -0.751357, 0.531827), (-0.744629, -0.59761, -0.297305), (0.541207, -0.279866, -0.79295)14.17395, 82.25584, 47.6924
16given(0.38221, 0.739035, 0.554746), (0.744716, -0.601765, 0.288578), (0.547096, 0.302831, -0.780371)-101.33199, 3.45629, 76.54316
17given(1), (1), (1)
18given(0.391059, -0.750298, 0.533034), (-0.745896, -0.597651, -0.294028), (0.539177, -0.282606, -0.793361)14.04317, 82.17583, 48.01025
19given(0.379438, 0.741453, 0.55342), (0.744455, -0.599838, 0.293226), (0.549376, 0.300736, -0.77958)-101.34235, 2.84978, 76.5834
20given(1), (1), (1)
21given(0.388652, -0.750304, 0.534784), (-0.745497, -0.59716, -0.296032), (0.541465, -0.283626, -0.791437)14.04767, 82.21365, 47.87507
22given(0.383575, 0.737064, 0.556424), (0.74334, -0.60394, 0.287578), (0.54801, 0.303304, -0.779546)-101.34701, 3.69465, 76.40166

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Components

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Protein , 2 types, 6 molecules ABCQRS

#1: Protein HYDROGENASE (NIFE) SMALL SUBUNIT HYDA / NIFE-HYDROGENASE SMALL SUBUNIT


Mass: 28347.314 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Source: (natural) DESULFOVIBRIO FRUCTOSOVORANS (bacteria)
References: UniProt: E1K248, UniProt: P18187*PLUS, cytochrome-c3 hydrogenase
#2: Protein NICKEL-DEPENDENT HYDROGENASE LARGE SUBUNIT / / NIFE-HYDROGENASE LARGE SUBUNIT


Mass: 59788.328 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Source: (natural) DESULFOVIBRIO FRUCTOSOVORANS (bacteria)
References: UniProt: E1K247, UniProt: P18188*PLUS, cytochrome-c3 hydrogenase

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Non-polymers , 7 types, 1820 molecules

#3: Chemical
ChemComp-SF4 / IRON/SULFUR CLUSTER / Iron–sulfur cluster


Mass: 351.640 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Fe4S4
#4: Chemical ChemComp-F3S / FE3-S4 CLUSTER / Iron–sulfur cluster


Mass: 295.795 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Fe3S4
#5: Chemical ChemComp-FCO / CARBONMONOXIDE-(DICYANO) IRON


Mass: 135.890 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3FeN2O
#6: Chemical ChemComp-NI / NICKEL (II) ION / Nickel


Mass: 58.693 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Ni
#7: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#8: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H8O3
#9: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1796 / 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: 2.2 Å3/Da / Density % sol: 44.4 % / Description: NONE
Crystal growTemperature: 293 K / pH: 6.3
Details: CRYSTALLIZATION IN GLOVEBOX, PH 6.3, 293K, PEG6000, MES, CRYSTAL EXPOSED 52 HOURS TO AIR BEFORE FLASH- COOLING AND DATA COLLECTION

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: BM30A / Wavelength: 0.9741
DetectorType: ADSC CCD / Detector: CCD / Date: Nov 26, 2000
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9741 Å / Relative weight: 1
ReflectionResolution: 2.02→30 Å / Num. obs: 150075 / % possible obs: 97.5 % / Redundancy: 2.3 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 9
Reflection shellResolution: 2.02→2.05 Å / Redundancy: 2.1 % / Rmerge(I) obs: 0.2 / Mean I/σ(I) obs: 3.3 / % possible all: 91.6

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Processing

Software
NameVersionClassification
REFMAC5.8.0073refinement
XDSdata reduction
XSCALEdata scaling
AMoREphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2FRV

2frv


Resolution: 2.02→19.91 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.94 / SU B: 8.07 / SU ML: 0.11 / Cross valid method: THROUGHOUT / ESU R: 0.196 / ESU R Free: 0.15 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: U VALUES TLS ADDED
RfactorNum. reflection% reflectionSelection details
Rfree0.19135 7604 5.1 %RANDOM
Rwork0.16381 ---
obs0.16518 142471 97.43 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Refinement stepCycle: LAST / Resolution: 2.02→19.91 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18411 0 127 1796 20334
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.010.01919138
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.2271.96425929
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.63452415
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.90924.457774
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.055153034
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.9541572
X-RAY DIFFRACTIONr_chiral_restr0.090.22836
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.02114374
X-RAY DIFFRACTIONr_gen_planes_other
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_it0.8111.4369666
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.2722.41612073
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it1.1131.5259472
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined5.7277.22731784
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: tight thermal / Weight position: 0.5

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A4903.01
12B4901.66
13C4902.4
21A2824.27
22B2826.64
23C2822.73
31A2173.24
32B2175.35
33C2172.32
41Q12522.72
42R12522.03
43S12522.75
51Q4142.73
52R4141.67
53S4143.53
61Q4333.4
62R4331.33
63S4334.02
LS refinement shellResolution: 2.02→2.072 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.256 543 -
Rwork0.236 10012 -
obs--94.06 %
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)
10.3437-0.0370.01970.4024-0.1360.6444-0.0184-0.0040.06220.09350.049-0.0067-0.1542-0.0275-0.03060.16250.0192-0.02150.05850.00240.11326.538117.878312.6566
20.2344-0.0556-0.33010.329-0.20350.78260.00470.0250.0196-0.001-0.0188-0.06580.00070.04810.01420.1051-0.0055-0.02470.08270.00380.130422.88849.4851-7.8829
30.1836-0.0047-0.02150.3297-0.02710.4221-0.0245-0.0184-0.02940.0550.0197-0.01340.09250.00160.00490.13330.0125-0.01890.06010.00630.10288.0871-6.617915.0283
40.674-0.0507-0.32570.87870.170.6485-0.0430.01-0.11230.0388-0.09360.15120.2124-0.15540.13670.1049-0.04480.01220.1123-0.00480.16925.938454.094342.7798
50.83480.5494-0.07890.65860.21050.36910.0503-0.2397-0.04720.2597-0.14360.1230.325-0.0910.09320.3607-0.07550.11640.25060.11130.145727.648852.299570.2687
60.343-0.02520.00510.38260.16010.5333-0.0165-0.0806-0.00570.03920.0058-0.00840.07630.07220.01080.08820.0247-0.02230.11930.01830.098546.079466.880849.1554
70.27360.0631-0.08350.56440.0231.11160.08320.0573-0.0075-0.0229-0.0837-0.0990.07110.17130.00050.09740.038-0.03880.16190.0240.107716.758251.5614113.9505
80.2164-0.2501-0.23330.5172-0.06450.96650.0343-0.0050.01250.0977-0.029-0.0261-0.07330.0648-0.00530.208-0.0462-0.0340.11440.00830.09455.849362.6673136.5157
90.3909-0.1476-0.20450.4450.040.82780.18630.18870.0692-0.008-0.1333-0.0403-0.188-0.1287-0.0530.14190.08370.00010.17440.04760.06260.608268.2998105.8815
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A3 - 175
2X-RAY DIFFRACTION1A267
3X-RAY DIFFRACTION2A176 - 264
4X-RAY DIFFRACTION2A265 - 266
5X-RAY DIFFRACTION3Q5 - 549
6X-RAY DIFFRACTION3Q550 - 553
7X-RAY DIFFRACTION4B3 - 175
8X-RAY DIFFRACTION4B267
9X-RAY DIFFRACTION5B176 - 264
10X-RAY DIFFRACTION5B265 - 266
11X-RAY DIFFRACTION6R6 - 549
12X-RAY DIFFRACTION6R550 - 553
13X-RAY DIFFRACTION7C5 - 175
14X-RAY DIFFRACTION7C267
15X-RAY DIFFRACTION8C176 - 264
16X-RAY DIFFRACTION8C265 - 266
17X-RAY DIFFRACTION9S6 - 549
18X-RAY DIFFRACTION9S550 - 553

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