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- PDB-6pfz: Structure of a NAD-Dependent Persulfide Reductase from A. fulgidus -

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Basic information

Entry
Database: PDB / ID: 6pfz
TitleStructure of a NAD-Dependent Persulfide Reductase from A. fulgidus
ComponentsNADH oxidase (NoxA-3)
KeywordsFLAVOPROTEIN / NADH-dependent Reductase / persulfide reductase / disulfide reductase / polysulfide reductase
Function / homology
Function and homology information


cell redox homeostasis / flavin adenine dinucleotide binding / oxidoreductase activity
Similarity search - Function
Rhodanese Homology Domain / Rhodanese-like domain / Rhodanese domain profile. / Rhodanese-like domain superfamily / Rhodanese-like domain / Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain / Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain / FAD/NAD-linked reductase, dimerisation domain superfamily / FAD/NAD(P)-binding domain / Pyridine nucleotide-disulphide oxidoreductase ...Rhodanese Homology Domain / Rhodanese-like domain / Rhodanese domain profile. / Rhodanese-like domain superfamily / Rhodanese-like domain / Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain / Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain / FAD/NAD-linked reductase, dimerisation domain superfamily / FAD/NAD(P)-binding domain / Pyridine nucleotide-disulphide oxidoreductase / FAD/NAD(P)-binding domain / FAD/NAD(P)-binding domain / 3-Layer(bba) Sandwich / FAD/NAD(P)-binding domain superfamily / Alpha Beta
Similarity search - Domain/homology
COENZYME A / FLAVIN-ADENINE DINUCLEOTIDE / NADH oxidase (NoxA-3)
Similarity search - Component
Biological speciesArchaeoglobus fulgidus DSM 4304 (archaea)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.10003870577 Å
AuthorsSazinsky, M.H. / Shabdar, S. / Garcia-Constineiras, A. / Crane III, E.J.
Funding support United States, 1items
OrganizationGrant numberCountry
National Science Foundation (NSF, United States)1518306 United States
CitationJournal: Archaea / Year: 2021
Title: Structural and Kinetic Characterization of Hyperthermophilic NADH-Dependent Persulfide Reductase from Archaeoglobus fulgidus .
Authors: Shabdar, S. / Anaclet, B. / Castineiras, A.G. / Desir, N. / Choe, N. / Crane 3rd, E.J. / Sazinsky, M.H.
History
DepositionJun 23, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 1, 2020Provider: repository / Type: Initial release
Revision 1.1Apr 14, 2021Group: Database references / Derived calculations / Category: citation / citation_author / struct_conn
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Revision 1.2Oct 11, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
D: NADH oxidase (NoxA-3)
A: NADH oxidase (NoxA-3)
B: NADH oxidase (NoxA-3)
C: NADH oxidase (NoxA-3)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)247,38916
Polymers241,0164
Non-polymers6,37312
Water25214
1
D: NADH oxidase (NoxA-3)
C: NADH oxidase (NoxA-3)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)123,6948
Polymers120,5082
Non-polymers3,1866
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13600 Å2
ΔGint-78 kcal/mol
Surface area38490 Å2
MethodPISA
2
A: NADH oxidase (NoxA-3)
B: NADH oxidase (NoxA-3)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)123,6948
Polymers120,5082
Non-polymers3,1866
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area13910 Å2
ΔGint-81 kcal/mol
Surface area38400 Å2
MethodPISA
Unit cell
Length a, b, c (Å)84.976, 100.355, 136.196
Angle α, β, γ (deg.)90.000, 91.894, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METMETALAALA(chain A and (resseq 1:4 or (resid 5 and (name...AB1 - 331 - 33
12TYRTYRGLUGLU(chain A and (resseq 1:4 or (resid 5 and (name...AB36 - 6036 - 60
13ARGARGVALVAL(chain A and (resseq 1:4 or (resid 5 and (name...AB67 - 9967 - 99
14ASNASNILEILE(chain A and (resseq 1:4 or (resid 5 and (name...AB101 - 128101 - 128
15ALAALAGLUGLU(chain A and (resseq 1:4 or (resid 5 and (name...AB130 - 143130 - 143
16ILEILEGLYGLY(chain A and (resseq 1:4 or (resid 5 and (name...AB145 - 152145 - 152
17LYSLYSMETMET(chain A and (resseq 1:4 or (resid 5 and (name...AB155 - 177155 - 177
18VALVALASPASP(chain A and (resseq 1:4 or (resid 5 and (name...AB179 - 194179 - 194
19GLUGLUSERSER(chain A and (resseq 1:4 or (resid 5 and (name...AB196 - 223196 - 223
110ARGARGVALVAL(chain A and (resseq 1:4 or (resid 5 and (name...AB229 - 231229 - 231
111ASNASNILEILE(chain A and (resseq 1:4 or (resid 5 and (name...AB234 - 249234 - 249
112PROPROGLUGLU(chain A and (resseq 1:4 or (resid 5 and (name...AB251 - 257251 - 257
113ALAALAILEILE(chain A and (resseq 1:4 or (resid 5 and (name...AB259 - 263259 - 263
114THRTHRGLYGLY(chain A and (resseq 1:4 or (resid 5 and (name...AB266 - 321266 - 321
115ALAALATRPTRP(chain A and (resseq 1:4 or (resid 5 and (name...AB324 - 390324 - 390
116VALVALPHEPHE(chain A and (resseq 1:4 or (resid 5 and (name...AB392 - 462392 - 462
117ILEILESERSER(chain A and (resseq 1:4 or (resid 5 and (name...AB473 - 480473 - 480
118GLUGLUGLUGLU(chain A and (resseq 1:4 or (resid 5 and (name...AB483483
119LYSLYSARGARG(chain A and (resseq 1:4 or (resid 5 and (name...AB493 - 503493 - 503
120ARGARGLEULEU(chain A and (resseq 1:4 or (resid 5 and (name...AB505 - 506505 - 506
121GLUGLUPROPRO(chain A and (resseq 1:4 or (resid 5 and (name...AB508 - 510508 - 510
122LYSLYSLEULEU(chain A and (resseq 1:4 or (resid 5 and (name...AB513 - 532513 - 532
123ALAALAPHEPHE(chain A and (resseq 1:4 or (resid 5 and (name...AB535 - 537535 - 537
124LYSLYSPHEPHE(chain A and (resseq 1:4 or (resid 5 and (name...AB539 - 551539 - 551
125FADFADFADFAD(chain A and (resseq 1:4 or (resid 5 and (name...AG901
21METMETALAALA(chain B and (resseq 1:4 or (resid 5 and (name...BC1 - 331 - 33
22TYRTYRGLUGLU(chain B and (resseq 1:4 or (resid 5 and (name...BC36 - 6036 - 60
23ARGARGVALVAL(chain B and (resseq 1:4 or (resid 5 and (name...BC67 - 9967 - 99
24ASNASNILEILE(chain B and (resseq 1:4 or (resid 5 and (name...BC101 - 128101 - 128
25ALAALAGLUGLU(chain B and (resseq 1:4 or (resid 5 and (name...BC130 - 143130 - 143
26ILEILEGLYGLY(chain B and (resseq 1:4 or (resid 5 and (name...BC145 - 152145 - 152
27LYSLYSMETMET(chain B and (resseq 1:4 or (resid 5 and (name...BC155 - 177155 - 177
28VALVALASPASP(chain B and (resseq 1:4 or (resid 5 and (name...BC179 - 194179 - 194
29GLUGLUSERSER(chain B and (resseq 1:4 or (resid 5 and (name...BC196 - 223196 - 223
210ARGARGVALVAL(chain B and (resseq 1:4 or (resid 5 and (name...BC229 - 231229 - 231
211ASNASNILEILE(chain B and (resseq 1:4 or (resid 5 and (name...BC234 - 249234 - 249
212PROPROGLUGLU(chain B and (resseq 1:4 or (resid 5 and (name...BC251 - 257251 - 257
213ALAALAILEILE(chain B and (resseq 1:4 or (resid 5 and (name...BC259 - 263259 - 263
214THRTHRGLYGLY(chain B and (resseq 1:4 or (resid 5 and (name...BC266 - 321266 - 321
215ALAALATRPTRP(chain B and (resseq 1:4 or (resid 5 and (name...BC324 - 390324 - 390
216VALVALPHEPHE(chain B and (resseq 1:4 or (resid 5 and (name...BC392 - 462392 - 462
217ILEILESERSER(chain B and (resseq 1:4 or (resid 5 and (name...BC473 - 480473 - 480
218GLUGLUGLUGLU(chain B and (resseq 1:4 or (resid 5 and (name...BC483483
219LYSLYSARGARG(chain B and (resseq 1:4 or (resid 5 and (name...BC493 - 503493 - 503
220ARGARGLEULEU(chain B and (resseq 1:4 or (resid 5 and (name...BC505 - 506505 - 506
221GLUGLUPROPRO(chain B and (resseq 1:4 or (resid 5 and (name...BC508 - 510508 - 510
222LYSLYSLEULEU(chain B and (resseq 1:4 or (resid 5 and (name...BC513 - 532513 - 532
223ALAALAPHEPHE(chain B and (resseq 1:4 or (resid 5 and (name...BC535 - 537535 - 537
224LYSLYSPHEPHE(chain B and (resseq 1:4 or (resid 5 and (name...BC539 - 551539 - 551
225FADFADFADFAD(chain B and (resseq 1:4 or (resid 5 and (name...BJ901
31METMETALAALA(chain C and (resseq 1:4 or (resid 5 and (name...CD1 - 331 - 33
32TYRTYRGLUGLU(chain C and (resseq 1:4 or (resid 5 and (name...CD36 - 6036 - 60
33ARGARGVALVAL(chain C and (resseq 1:4 or (resid 5 and (name...CD67 - 9967 - 99
34ASNASNILEILE(chain C and (resseq 1:4 or (resid 5 and (name...CD101 - 128101 - 128
35ALAALAGLUGLU(chain C and (resseq 1:4 or (resid 5 and (name...CD130 - 143130 - 143
36ILEILEGLYGLY(chain C and (resseq 1:4 or (resid 5 and (name...CD145 - 152145 - 152
37LYSLYSMETMET(chain C and (resseq 1:4 or (resid 5 and (name...CD155 - 177155 - 177
38VALVALASPASP(chain C and (resseq 1:4 or (resid 5 and (name...CD179 - 194179 - 194
39GLUGLUSERSER(chain C and (resseq 1:4 or (resid 5 and (name...CD196 - 223196 - 223
310ARGARGVALVAL(chain C and (resseq 1:4 or (resid 5 and (name...CD229 - 231229 - 231
311ASNASNILEILE(chain C and (resseq 1:4 or (resid 5 and (name...CD234 - 249234 - 249
312PROPROGLUGLU(chain C and (resseq 1:4 or (resid 5 and (name...CD251 - 257251 - 257
313ALAALAILEILE(chain C and (resseq 1:4 or (resid 5 and (name...CD259 - 263259 - 263
314THRTHRGLYGLY(chain C and (resseq 1:4 or (resid 5 and (name...CD266 - 321266 - 321
315ALAALATRPTRP(chain C and (resseq 1:4 or (resid 5 and (name...CD324 - 390324 - 390
316VALVALPHEPHE(chain C and (resseq 1:4 or (resid 5 and (name...CD392 - 462392 - 462
317ILEILESERSER(chain C and (resseq 1:4 or (resid 5 and (name...CD473 - 480473 - 480
318GLUGLUGLUGLU(chain C and (resseq 1:4 or (resid 5 and (name...CD483483
319LYSLYSARGARG(chain C and (resseq 1:4 or (resid 5 and (name...CD493 - 503493 - 503
320ARGARGLEULEU(chain C and (resseq 1:4 or (resid 5 and (name...CD505 - 506505 - 506
321GLUGLUPROPRO(chain C and (resseq 1:4 or (resid 5 and (name...CD508 - 510508 - 510
322LYSLYSLEULEU(chain C and (resseq 1:4 or (resid 5 and (name...CD513 - 532513 - 532
323ALAALAPHEPHE(chain C and (resseq 1:4 or (resid 5 and (name...CD535 - 537535 - 537
324LYSLYSPHEPHE(chain C and (resseq 1:4 or (resid 5 and (name...CD539 - 551539 - 551
325FADFADFADFAD(chain C and (resseq 1:4 or (resid 5 and (name...CM901
41METMETALAALA(chain D and (resseq 1:4 or (resid 5 and (name...DA1 - 331 - 33
42TYRTYRGLUGLU(chain D and (resseq 1:4 or (resid 5 and (name...DA36 - 6036 - 60
43ARGARGVALVAL(chain D and (resseq 1:4 or (resid 5 and (name...DA67 - 9967 - 99
44ASNASNILEILE(chain D and (resseq 1:4 or (resid 5 and (name...DA101 - 128101 - 128
45ALAALAGLUGLU(chain D and (resseq 1:4 or (resid 5 and (name...DA130 - 143130 - 143
46ILEILEGLYGLY(chain D and (resseq 1:4 or (resid 5 and (name...DA145 - 152145 - 152
47LYSLYSMETMET(chain D and (resseq 1:4 or (resid 5 and (name...DA155 - 177155 - 177
48VALVALASPASP(chain D and (resseq 1:4 or (resid 5 and (name...DA179 - 194179 - 194
49GLUGLUSERSER(chain D and (resseq 1:4 or (resid 5 and (name...DA196 - 223196 - 223
410ARGARGVALVAL(chain D and (resseq 1:4 or (resid 5 and (name...DA229 - 231229 - 231
411ASNASNILEILE(chain D and (resseq 1:4 or (resid 5 and (name...DA234 - 249234 - 249
412PROPROGLUGLU(chain D and (resseq 1:4 or (resid 5 and (name...DA251 - 257251 - 257
413ALAALAILEILE(chain D and (resseq 1:4 or (resid 5 and (name...DA259 - 263259 - 263
414THRTHRGLYGLY(chain D and (resseq 1:4 or (resid 5 and (name...DA266 - 321266 - 321
415ALAALATRPTRP(chain D and (resseq 1:4 or (resid 5 and (name...DA324 - 390324 - 390
416VALVALPHEPHE(chain D and (resseq 1:4 or (resid 5 and (name...DA392 - 462392 - 462
417ILEILESERSER(chain D and (resseq 1:4 or (resid 5 and (name...DA473 - 480473 - 480
418GLUGLUGLUGLU(chain D and (resseq 1:4 or (resid 5 and (name...DA483483
419LYSLYSARGARG(chain D and (resseq 1:4 or (resid 5 and (name...DA493 - 503493 - 503
420ARGARGLEULEU(chain D and (resseq 1:4 or (resid 5 and (name...DA505 - 506505 - 506
421GLUGLUPROPRO(chain D and (resseq 1:4 or (resid 5 and (name...DA508 - 510508 - 510
422LYSLYSLEULEU(chain D and (resseq 1:4 or (resid 5 and (name...DA513 - 532513 - 532
423ALAALAPHEPHE(chain D and (resseq 1:4 or (resid 5 and (name...DA535 - 537535 - 537
424LYSLYSPHEPHE(chain D and (resseq 1:4 or (resid 5 and (name...DA539 - 551539 - 551
425FADFADFADFAD(chain D and (resseq 1:4 or (resid 5 and (name...DE901

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Components

#1: Protein
NADH oxidase (NoxA-3)


Mass: 60254.062 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Archaeoglobus fulgidus DSM 4304 (archaea)
Strain: ATCC 49558 / VC-16 / DSM 4304 / JCM 9628 / NBRC 100126
Gene: AF_0400 / Production host: Escherichia coli (E. coli) / References: UniProt: O29847
#2: Chemical
ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE / Flavin adenine dinucleotide


Mass: 785.550 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C27H33N9O15P2 / Comment: FAD*YM
#3: Chemical
ChemComp-COA / COENZYME A / Coenzyme A


Mass: 767.534 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C21H36N7O16P3S
#4: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 14 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 2.41 Å3/Da / Density % sol: 48.94 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop
Details: 100-200 mM calcium acetate, 15-20% PEG 3350 (w/w), and 1 mM DTT

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.98 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: May 10, 2016
Details: Cryogenically-cooled single crystal Si(220) side bounce monochromator.
RadiationMonochromator: Cryogenically-cooled single crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.98 Å / Relative weight: 1
ReflectionResolution: 3.1→40 Å / Num. obs: 80127 / % possible obs: 99.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 5.2 % / Biso Wilson estimate: 58.5513273334 Å2 / Rsym value: 0.119 / Net I/σ(I): 10.3
Reflection shellResolution: 3.1→3.27 Å / Mean I/σ(I) obs: 2.6 / Num. unique obs: 6083 / Rsym value: 0.54

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Processing

Software
NameVersionClassification
PHENIX1.10_2155refinement
XDSdata reduction
XDSdata scaling
BALBESphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4FX9

4fx9


Resolution: 3.10003870577→39.4818037712 Å / SU ML: 0.313808297468 / Cross valid method: FREE R-VALUE / σ(F): 1.06887880485 / Phase error: 22.6307325214
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.228746674435 2782 3.48272408613 %
Rwork0.202274311858 77098 -
obs0.203188436559 79880 97.8645724857 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 55.5125936023 Å2
Refinement stepCycle: LAST / Resolution: 3.10003870577→39.4818037712 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16658 0 4 14 16676
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.023963099815616914
X-RAY DIFFRACTIONf_angle_d1.9872641866922984
X-RAY DIFFRACTIONf_chiral_restr0.2927769680122680
X-RAY DIFFRACTIONf_plane_restr0.01196898498292920
X-RAY DIFFRACTIONf_dihedral_angle_d24.69297800966121
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.1-3.15350.2959278307361470.2982326729213977X-RAY DIFFRACTION99.0869774147
3.1535-3.21080.333042308051340.2882649407043846X-RAY DIFFRACTION98.8574267263
3.2108-3.27250.2949866838241580.2746348808633886X-RAY DIFFRACTION98.802834107
3.2725-3.33930.2880127162571300.2590795845153904X-RAY DIFFRACTION98.7999020328
3.3393-3.41180.2845786049961280.2476542254993935X-RAY DIFFRACTION98.8324008757
3.4118-3.49120.2385869692851520.2476925071273719X-RAY DIFFRACTION96.1500248385
3.4912-3.57840.2674210577791310.2252106128943951X-RAY DIFFRACTION99.0295972829
3.5784-3.67510.232854294951500.2170149195593782X-RAY DIFFRACTION96.3017389175
3.6751-3.78320.2488615699041210.2098828142483835X-RAY DIFFRACTION98.3834866949
3.7832-3.90520.2151505343021480.2062139379413807X-RAY DIFFRACTION96.3928832562
3.9052-4.04460.2133235546921450.19686968353889X-RAY DIFFRACTION98.3422720624
4.0446-4.20640.2299568635931380.1829323770653855X-RAY DIFFRACTION98.7144622991
4.2064-4.39760.226213960311350.1712775720063902X-RAY DIFFRACTION98.3434835566
4.3976-4.62910.1901348904241430.1658613587743800X-RAY DIFFRACTION98.0845771144
4.6291-4.91860.1922697184271410.1651495965123907X-RAY DIFFRACTION98.2285852948
4.9186-5.29760.2036412946111360.181102494483887X-RAY DIFFRACTION98.3859134263
5.2976-5.82920.2113637694391330.2040708597153875X-RAY DIFFRACTION98.2112227395
5.8292-6.66920.2117779374781330.1975623925313814X-RAY DIFFRACTION96.9778869779
6.6692-8.38920.2072762149761420.1746770648773825X-RAY DIFFRACTION97.2303921569
8.3892-39.4850.2148034710091370.180695679673702X-RAY DIFFRACTION94.2779960707
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)
11.92368640827-0.6162384357460.2035728111710.8530125808990.3198369817842.03689994473-0.0961450741247-0.04409766785290.149170767312-0.04224239087230.02480422110470.115968298826-0.201740040377-0.1834281089510.1076161267530.412555842754-0.03361392266340.04394190214220.342956392022-0.03866788193910.414284469425-32.1510048328.8673002943203.822341323
22.79528501480.6161443746950.8668181109731.534618078870.01294452395011.81093356624-0.02098885923990.249960538192-0.4118654601040.141953767666-0.1723767154850.5291667271490.43264496546-0.1241582054660.2700034913390.399344684756-0.04443608764570.09504446623130.342812990523-0.08959513043160.442053836423-26.332003974412.3535216679199.526462372
33.884694644961.44141547268-0.8701375035923.33005747081-1.114329245482.947349485950.0809573965809-0.302196957588-0.1979226300330.418163117642-0.07731581793230.02984905038240.1804529495780.05238161030180.04383477619920.3619252349120.03929371584330.03819228659370.2784998604370.008750906084570.281038255638-5.4080033910618.0493665082214.726030235
43.98674223211-0.494435591572-3.379493174212.663214444580.5532904422166.572648139740.194408000603-0.431355848967-0.4162188132730.166898849835-0.385457861434-0.08303998669760.1165494445460.186308665630.199123492180.3363274697760.0561263332035-0.03638801664180.4504583853760.01721637653620.410478625583-2.9116633982813.2861109401227.409505994
54.93323643529-0.245227313032-2.311475244171.246500030931.25141732521.790715526440.0114515621192-0.6736070702590.02610726898831.22887800769-0.2627820069160.0215394392566-0.0849414555406-0.1603646050460.1344618806640.726610083022-0.02883774380460.07229443844750.897833077793-0.100912728590.3646753696613.5813372275324.6415610308241.898718512
67.96185612401-1.14000973816-0.5709607204162.418757037721.753644653383.10219482422-0.60286838697-0.973658859708-0.4339709022780.8123864815790.254617641488-0.0162718930789-0.04420974810950.09095526194320.3575098764490.5529386259530.041006600179-0.05045635099350.7954425364360.03967954763410.4432906607740.8059753052318.2108144914234.53600616
70.002306691239410.129729735729-0.0298937182455-0.12385162234-0.1235126165111.307375121020.0901444497975-0.307255845943-0.1227596204670.4748868389360.172574691165-0.03720627852910.4353590934470.208297811746-0.02150628218280.399753596261-0.0302933001129-0.03719316098150.348218473924-0.01409798146540.4291280836812.8709138993-2.64997906454154.809418594
81.45459246363-0.235971471369-0.2239116506721.892219700221.241802752951.961871750360.03509786724760.1757431464380.0342208919282-0.110484319196-0.07090349659430.213945437915-0.0561237099561-0.22200318876-0.05610134411330.2144687034790.00348567003812-0.01674405448020.2956052003180.06329941490010.3100559814696.235630961-3.4135908801136.165223266
91.670635960010.20279748815-0.5924824974630.576238427656-0.4749675527050.807236152576-0.005283086546420.1899227293490.01293099690640.01744097554540.1132484611070.0656811021470.003764763549550.0004301675868160.04021967086410.2477707692720.00456984611066-0.03288528172030.2112610344190.0407480590250.22253274729229.14622901114.58052352746131.904556644
100.106966559059-0.5483010546721.34003569530.623495345252-1.326205284044.308270010080.1527995443641.059159516280.205301384849-0.2060390250820.04425515805710.243142913293-0.31432867216-0.1459919889160.3312832832180.3850983516150.03938892503560.02272029037560.571891803908-0.02555435217690.55942834241836.91357166593.773745268113.565366304
111.37746431502-0.0744479049907-0.5894870942290.8532966722380.6706526206652.29188087490.001222873509240.317911187237-0.0105062564453-0.136153139606-0.0565292994230.008097811534240.378088270269-0.3142666497180.03161362356310.3541685933440.02679961410140.02212236721450.570729564819-0.03835168509890.37759049197842.5180239132-5.79041524319105.223854214
120.636926736889-0.8106719391660.007317900983820.976056869985-1.115323787072.42510369787-0.07719365603740.257269953981-0.325477069248-0.4563878424250.0655117078453-0.1647002406630.504423795926-0.360073870449-0.0697196427540.394665498334-0.03558077207130.006133537930.3431823983640.002015791436380.34974349459260.4210510394-3.93758791751120.658159848
131.536914826910.291492156998-0.09290232155611.81341134255-1.262043008611.797823727350.032905378265-0.151419076138-0.264301250101-0.0418223360317-0.100780335551-0.2068068719080.1020567255620.231185795537-0.01945923510890.179863866928-0.03140530614380.02315846539020.173649617292-0.02637787918530.23745840521562.1164849557-1.16552490468139.842640599
142.11934424875-0.9291939767871.138901112830.2846520268880.02711623942342.441243806820.0625499146637-0.1947250158270.1878820108260.159883927985-0.0411805220612-0.10001609030.007241245722720.1172349481790.01521765492360.257780518318-0.008663525436430.05980925233920.1603335845120.006672711192180.25856025325436.54406728744.04787368356147.521352808
154.26747668959-1.026845965273.134762922823.10005108313-3.36539408146.716778293050.133786578452-0.575512818590.01067222976160.8058418060930.0471757435077-0.516203115278-0.1799059246550.4918410714230.06720112920890.340092196645-0.0211183640798-0.03984542129960.385983499993-0.04577441577060.32764071209934.94162298746.4935576497161.880123233
161.50932531118-0.1221645265520.9498963855170.888263501132-0.9220279600471.186252393090.18049805939-0.688118855583-0.1453820718140.430637656688-0.2443736972540.05909607269830.2047000246640.146083573991-0.1228391422260.3530942379930.02466485767080.07582212939760.5400334640890.04421239421610.3658253602128.3502461627-4.14809394751172.804487544
173.35995279269-2.17445611965-0.6712044186682.359411931610.5113541381080.6311438378210.680829923755-0.438238479706-0.321018217086-0.232542864856-0.292752209626-0.499029878259-0.05492429547050.4169302087940.121644456320.4470980291160.0139867207358-0.02517178172960.5243168543090.009370739436490.28551798253730.13352732082.19518475547166.436656136
180.4311612998480.109610869806-0.1434760664180.997309799034-1.014362961671.51494159034-0.0666507837473-0.3196556630570.2112264261780.1766016742950.0828727939822-0.0750796047588-0.1168947554020.104102396345-0.06089426711120.3792591336620.0567561663903-0.01755720250370.4412892369230.01621621896520.40113497452723.960278709125.3351393632215.792122518
191.91122689169-0.100850959516-0.3994800404671.71906309937-0.7253400655881.07962514732-0.008350587854520.1451467998340.0295905684288-0.136649693056-0.00319687041662-0.2043910001760.02997018644480.206881506788-0.0597315335090.3560069271860.02537261454950.0495444154630.287343423292-0.09565566002260.27470091662120.885241108424.1327740404197.639477023
202.010696225310.1192427060180.557586463590.6829276730450.02970157612580.690910627866-0.006066634649880.159330506394-0.124636035817-0.06801476049060.04392705795260.111825727765-0.01049285883550.084883157216-0.1536160103630.43597527262-0.02071526579350.05869736069260.316201214499-0.01982293016090.303793007565-1.1084734260119.4689755672197.682092028
210.1279909495580.374128535494-0.06988150616640.463661953367-0.01904196288650.7044101755340.08242397180260.4010657914830.4690473989740.0991587996192-0.291619359640.1167796243070.0730588813355-0.0271009561653-0.1192451055480.8808760724250.0180044920246-0.05536825004660.8464489916380.08708758124660.54161920151-10.482636654532.024678054172.655210404
220.0908748684644-0.1784864291960.1908128641230.113835690697-0.1587487158450.0555559761112-0.2362374516810.439507682505-0.1405680221890.526389396534-0.2290731937270.231914683287-0.06045063086060.08209582967887.65784837033E-80.442400554367-0.0216104976079-0.05928836295230.7753590989120.06135753298010.292149219163-10.016783576127.0259366961176.189609242
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'D' and (resid 1 through 253 )
2X-RAY DIFFRACTION2chain 'D' and (resid 254 through 340 )
3X-RAY DIFFRACTION3chain 'D' and (resid 341 through 439 )
4X-RAY DIFFRACTION4chain 'D' and (resid 440 through 472 )
5X-RAY DIFFRACTION5chain 'D' and (resid 473 through 513 )
6X-RAY DIFFRACTION6chain 'D' and (resid 514 through 551 )
7X-RAY DIFFRACTION7chain 'A' and (resid 1 through 76 )
8X-RAY DIFFRACTION8chain 'A' and (resid 77 through 284 )
9X-RAY DIFFRACTION9chain 'A' and (resid 285 through 439 )
10X-RAY DIFFRACTION10chain 'A' and (resid 440 through 472 )
11X-RAY DIFFRACTION11chain 'A' and (resid 473 through 551 )
12X-RAY DIFFRACTION12chain 'B' and (resid 1 through 90 )
13X-RAY DIFFRACTION13chain 'B' and (resid 91 through 340 )
14X-RAY DIFFRACTION14chain 'B' and (resid 341 through 439 )
15X-RAY DIFFRACTION15chain 'B' and (resid 440 through 473 )
16X-RAY DIFFRACTION16chain 'B' and (resid 474 through 522 )
17X-RAY DIFFRACTION17chain 'B' and (resid 523 through 551 )
18X-RAY DIFFRACTION18chain 'C' and (resid 1 through 175 )
19X-RAY DIFFRACTION19chain 'C' and (resid 176 through 304 )
20X-RAY DIFFRACTION20chain 'C' and (resid 305 through 452 )
21X-RAY DIFFRACTION21chain 'C' and (resid 453 through 513 )
22X-RAY DIFFRACTION22chain 'C' and (resid 514 through 551 )

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