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- PDB-5jc8: Crystal structure of a putative short-chain dehydrogenase/reducta... -

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Basic information

Entry
Database: PDB / ID: 5jc8
TitleCrystal structure of a putative short-chain dehydrogenase/reductase from Burkholderia xenovorans
ComponentsPutative short-chain dehydrogenase/reductaseShort-chain dehydrogenase
KeywordsOXIDOREDUCTASE / SSGCID / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homologyEnoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding Rossmann-like Domain / oxidoreductase activity / NAD(P)-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta / Putative short-chain dehydrogenase/reductase
Function and homology information
Biological speciesBurkholderia xenovorans (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.45 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: to be published
Title: Crystal structure of a putative short-chain dehydrogenase/reductase from Burkholderia xenovorans
Authors: Conrady, D.G. / Mayclin, S.J. / Lorimer, D. / Edwards, T.E.
History
DepositionApr 14, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 11, 2016Provider: repository / Type: Initial release
Revision 1.1Sep 27, 2023Group: Data collection / Database references ...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_prerelease_seq / pdbx_struct_conn_angle / pdbx_struct_oper_list / struct_conn / struct_ncs_dom_lim
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_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.value / _pdbx_struct_oper_list.symmetry_operation / _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.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_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
A: Putative short-chain dehydrogenase/reductase
B: Putative short-chain dehydrogenase/reductase
C: Putative short-chain dehydrogenase/reductase
D: Putative short-chain dehydrogenase/reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)116,34122
Polymers115,2284
Non-polymers1,11318
Water19,0601058
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area16730 Å2
ΔGint-110 kcal/mol
Surface area33410 Å2
MethodPISA
Unit cell
Length a, b, c (Å)71.180, 81.080, 86.370
Angle α, β, γ (deg.)90.000, 94.530, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 4:12 or resid 14:18 or resid...
21(chain B and (resid 4:12 or resid 14:18 or resid...
31(chain C and (resid 4:12 or resid 14:18 or resid...
41(chain D and (resid 4:12 or resid 14:18 or resid...

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
11ALAALAALAALA(chain A and (resid 4:12 or resid 14:18 or resid...AA4 - 1212 - 20
12VALVALGLYGLY(chain A and (resid 4:12 or resid 14:18 or resid...AA14 - 1822 - 26
13GLYGLYASPASP(chain A and (resid 4:12 or resid 14:18 or resid...AA21 - 4529 - 53
14ASPASPLEULEU(chain A and (resid 4:12 or resid 14:18 or resid...AA47 - 5555 - 63
15LEULEUPROPRO(chain A and (resid 4:12 or resid 14:18 or resid...AA57 - 6765 - 75
16LEULEUVALVAL(chain A and (resid 4:12 or resid 14:18 or resid...AA69 - 7877 - 86
17LEULEUALAALA(chain A and (resid 4:12 or resid 14:18 or resid...AA81 - 8789 - 95
18CYSCYSGLYGLY(chain A and (resid 4:12 or resid 14:18 or resid...AA89 - 9097 - 98
19VALVALASNASN(chain A and (resid 4:12 or resid 14:18 or resid...AA92 - 98100 - 106
110GLYGLYPROPRO(chain A and (resid 4:12 or resid 14:18 or resid...AA100 - 102108 - 110
111PROPROLEULEU(chain A and (resid 4:12 or resid 14:18 or resid...AA104 - 110112 - 118
112GLUGLUALAALA(chain A and (resid 4:12 or resid 14:18 or resid...AA112 - 116120 - 124
113GLNGLNGLUGLU(chain A and (resid 4:12 or resid 14:18 or resid...AA118 - 138126 - 146
114GLNGLNGLNGLN(chain A and (resid 4:12 or resid 14:18 or resid...AA139147
115ALAALAASPASP(chain A and (resid 4:12 or resid 14:18 or resid...AA4 - 26812 - 276
116ALAALAASPASP(chain A and (resid 4:12 or resid 14:18 or resid...AA4 - 26812 - 276
117ALAALAASPASP(chain A and (resid 4:12 or resid 14:18 or resid...AA4 - 26812 - 276
118ALAALAASPASP(chain A and (resid 4:12 or resid 14:18 or resid...AA4 - 26812 - 276
21ALAALAALAALA(chain B and (resid 4:12 or resid 14:18 or resid...BB4 - 1212 - 20
22VALVALGLYGLY(chain B and (resid 4:12 or resid 14:18 or resid...BB14 - 1822 - 26
23GLYGLYASPASP(chain B and (resid 4:12 or resid 14:18 or resid...BB21 - 4529 - 53
24ASPASPLEULEU(chain B and (resid 4:12 or resid 14:18 or resid...BB47 - 5555 - 63
25LEULEUPROPRO(chain B and (resid 4:12 or resid 14:18 or resid...BB57 - 6765 - 75
26LEULEUVALVAL(chain B and (resid 4:12 or resid 14:18 or resid...BB69 - 7877 - 86
27LEULEUALAALA(chain B and (resid 4:12 or resid 14:18 or resid...BB81 - 8789 - 95
28CYSCYSGLYGLY(chain B and (resid 4:12 or resid 14:18 or resid...BB89 - 9097 - 98
29VALVALASNASN(chain B and (resid 4:12 or resid 14:18 or resid...BB92 - 98100 - 106
210GLYGLYPROPRO(chain B and (resid 4:12 or resid 14:18 or resid...BB100 - 102108 - 110
211PROPROLEULEU(chain B and (resid 4:12 or resid 14:18 or resid...BB104 - 110112 - 118
212GLUGLUALAALA(chain B and (resid 4:12 or resid 14:18 or resid...BB112 - 116120 - 124
213GLNGLNGLUGLU(chain B and (resid 4:12 or resid 14:18 or resid...BB118 - 138126 - 146
214GLNGLNGLNGLN(chain B and (resid 4:12 or resid 14:18 or resid...BB139147
215ALAALAASPASP(chain B and (resid 4:12 or resid 14:18 or resid...BB4 - 26812 - 276
216ALAALAASPASP(chain B and (resid 4:12 or resid 14:18 or resid...BB4 - 26812 - 276
217ALAALAASPASP(chain B and (resid 4:12 or resid 14:18 or resid...BB4 - 26812 - 276
218ALAALAASPASP(chain B and (resid 4:12 or resid 14:18 or resid...BB4 - 26812 - 276
31ALAALAALAALA(chain C and (resid 4:12 or resid 14:18 or resid...CC4 - 1212 - 20
32VALVALGLYGLY(chain C and (resid 4:12 or resid 14:18 or resid...CC14 - 1822 - 26
33GLYGLYASPASP(chain C and (resid 4:12 or resid 14:18 or resid...CC21 - 4529 - 53
34ASPASPLEULEU(chain C and (resid 4:12 or resid 14:18 or resid...CC47 - 5555 - 63
35LEULEUPROPRO(chain C and (resid 4:12 or resid 14:18 or resid...CC57 - 6765 - 75
36LEULEUVALVAL(chain C and (resid 4:12 or resid 14:18 or resid...CC69 - 7877 - 86
37LEULEUALAALA(chain C and (resid 4:12 or resid 14:18 or resid...CC81 - 8789 - 95
38CYSCYSGLYGLY(chain C and (resid 4:12 or resid 14:18 or resid...CC89 - 9097 - 98
39VALVALASNASN(chain C and (resid 4:12 or resid 14:18 or resid...CC92 - 98100 - 106
310GLYGLYPROPRO(chain C and (resid 4:12 or resid 14:18 or resid...CC100 - 102108 - 110
311PROPROLEULEU(chain C and (resid 4:12 or resid 14:18 or resid...CC104 - 110112 - 118
312GLUGLUALAALA(chain C and (resid 4:12 or resid 14:18 or resid...CC112 - 116120 - 124
313GLNGLNTHRTHR(chain C and (resid 4:12 or resid 14:18 or resid...CC118 - 151126 - 159
314GLYGLYPROPRO(chain C and (resid 4:12 or resid 14:18 or resid...CC153 - 200161 - 208
315VALVALLEULEU(chain C and (resid 4:12 or resid 14:18 or resid...CC202 - 219210 - 227
316LYSLYSLYSLYS(chain C and (resid 4:12 or resid 14:18 or resid...CC221229
317ALAALAASPASP(chain C and (resid 4:12 or resid 14:18 or resid...CC4 - 26812 - 276
318ALAALAASPASP(chain C and (resid 4:12 or resid 14:18 or resid...CC4 - 26812 - 276
319ALAALAASPASP(chain C and (resid 4:12 or resid 14:18 or resid...CC4 - 26812 - 276
320ALAALAASPASP(chain C and (resid 4:12 or resid 14:18 or resid...CC4 - 26812 - 276
41ALAALAALAALA(chain D and (resid 4:12 or resid 14:18 or resid...DD4 - 1212 - 20
42VALVALGLYGLY(chain D and (resid 4:12 or resid 14:18 or resid...DD14 - 1822 - 26
43GLYGLYASPASP(chain D and (resid 4:12 or resid 14:18 or resid...DD21 - 4529 - 53
44ASPASPLEULEU(chain D and (resid 4:12 or resid 14:18 or resid...DD47 - 5555 - 63
45LEULEUPROPRO(chain D and (resid 4:12 or resid 14:18 or resid...DD57 - 6765 - 75
46LEULEUVALVAL(chain D and (resid 4:12 or resid 14:18 or resid...DD69 - 7877 - 86
47LEULEUALAALA(chain D and (resid 4:12 or resid 14:18 or resid...DD81 - 8789 - 95
48CYSCYSGLYGLY(chain D and (resid 4:12 or resid 14:18 or resid...DD89 - 9097 - 98
49VALVALASNASN(chain D and (resid 4:12 or resid 14:18 or resid...DD92 - 98100 - 106
410GLYGLYPROPRO(chain D and (resid 4:12 or resid 14:18 or resid...DD100 - 102108 - 110
411PROPROLEULEU(chain D and (resid 4:12 or resid 14:18 or resid...DD104 - 110112 - 118
412GLUGLUALAALA(chain D and (resid 4:12 or resid 14:18 or resid...DD112 - 116120 - 124
413GLNGLNGLUGLU(chain D and (resid 4:12 or resid 14:18 or resid...DD118 - 138126 - 146
414GLNGLNGLNGLN(chain D and (resid 4:12 or resid 14:18 or resid...DD139147
415ALAALAASPASP(chain D and (resid 4:12 or resid 14:18 or resid...DD4 - 26812 - 276
416ALAALAASPASP(chain D and (resid 4:12 or resid 14:18 or resid...DD4 - 26812 - 276
417ALAALAASPASP(chain D and (resid 4:12 or resid 14:18 or resid...DD4 - 26812 - 276
418ALAALAASPASP(chain D and (resid 4:12 or resid 14:18 or resid...DD4 - 26812 - 276

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Components

#1: Protein
Putative short-chain dehydrogenase/reductase / Short-chain dehydrogenase


Mass: 28807.035 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Burkholderia xenovorans (strain LB400) (bacteria)
Strain: LB400 / Gene: Bxe_C0972 / Plasmid: BG1861 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q13GE3
#2: Chemical ChemComp-BTB / 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / BIS-TRIS BUFFER / Bis-tris methane


Mass: 209.240 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H19NO5 / Comment: pH buffer*YM
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1058 / 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: 2.16 Å3/Da / Density % sol: 42.95 %
Crystal growTemperature: 290 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: Rigaku Reagents JCSG+ screen H11: 0.2 M Magnesium Chloride, 0.1 M Bis-Tris pH 5.5, 25% PEG 3350, BuxeA.00010.c.B1 PS02595 at 22.5mg/ml, cryo protected in 80% mother liquor-20% ethylene glycol mix

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97857 Å
DetectorType: RAYONIX MX-225 / Detector: CCD / Date: Mar 3, 2016
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97857 Å / Relative weight: 1
ReflectionResolution: 1.45→38.023 Å / Num. obs: 165687 / % possible obs: 95.8 % / Observed criterion σ(I): -3 / Redundancy: 5.2 % / Biso Wilson estimate: 12.76 Å2 / CC1/2: 1 / Rmerge(I) obs: 0.038 / Net I/σ(I): 25.1
Reflection shell
Resolution (Å)Highest resolution (Å)Rmerge(I) obsMean I/σ(I) obsDiffraction-ID% possible all
1.45-1.490.3514.45184.8
1.49-1.530.2666.13194.8
1.53-1.570.2157.42194.9
1.57-1.620.1749.22195.3
1.62-1.670.14510.81195.5
1.67-1.730.12112.8196
1.73-1.80.09715.66196.1
1.8-1.870.07918.67196.5
1.87-1.960.06322.89196.8
1.96-2.050.05127.36197.1
2.05-2.160.04331.93197.4
2.16-2.290.03537.88197.7
2.29-2.450.03340.38197.9
2.45-2.650.0343.87198.1
2.65-2.90.02847.29198.4
2.9-3.240.02652.77198.4
3.24-3.740.02257.92198.6
3.74-4.590.0261.21198.7
4.59-6.480.0260.76199
6.480.01959.94193.7

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
XSCALEdata scaling
MOLREPphasing
PHENIXdev_2356refinement
PDB_EXTRACT3.2data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4NI5

4ni5


Resolution: 1.45→38.023 Å / SU ML: 0.1 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 15.1
RfactorNum. reflection% reflection
Rfree0.1576 2032 1.23 %
Rwork0.1411 --
obs0.1413 165652 95.78 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 71.57 Å2 / Biso mean: 18.9925 Å2 / Biso min: 7.12 Å2
Refinement stepCycle: final / Resolution: 1.45→38.023 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7374 0 70 1068 8512
Biso mean--32.87 31.52 -
Num. residues----1030
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0077737
X-RAY DIFFRACTIONf_angle_d0.87810533
X-RAY DIFFRACTIONf_chiral_restr0.0791242
X-RAY DIFFRACTIONf_plane_restr0.0071395
X-RAY DIFFRACTIONf_dihedral_angle_d15.6112830
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A3886X-RAY DIFFRACTION4.566TORSIONAL
12B3886X-RAY DIFFRACTION4.566TORSIONAL
13C3886X-RAY DIFFRACTION4.566TORSIONAL
14D3886X-RAY DIFFRACTION4.566TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 15

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.45-1.48370.20271120.19449476958884
1.4837-1.52080.18791260.164107321085895
1.5208-1.56190.18621040.1514108031090795
1.5619-1.60790.16911350.1391108221095795
1.6079-1.65980.15191160.1368108681098496
1.6598-1.71910.13771270.1344108541098196
1.7191-1.78790.16161260.139109201104696
1.7879-1.86930.17811510.1428109691112096
1.8693-1.96790.16061280.1402110531118197
1.9679-2.09110.18041310.1402110311116297
2.0911-2.25260.1431620.1387110821124498
2.2526-2.47920.16541560.1406111541131098
2.4792-2.83790.15321710.148111971136898
2.8379-3.5750.15871330.1372113031143699
3.575-38.0360.14291540.1351113561151098
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)
12.5771-0.4588-0.54073.26290.46452.4107-0.0445-0.1312-0.1420.0790.06930.10740.1123-0.1277-0.0230.0555-0.0183-0.0010.08560.02280.1241-41.9453-16.229429.5246
24.5926-0.4190.80681.2402-0.1231.24780.0296-0.2711-0.35460.0814-0.00560.11630.0643-0.0746-0.04740.1132-0.00940.01860.1220.03790.1531-44.0986-20.181735.2951
38.59743.60665.55462.7853.29014.51530.1336-0.3492-0.61250.1742-0.13780.00740.5752-0.251-0.09880.1795-0.02020.00680.11320.05380.2945-33.9012-31.24731.899
41.87811.04681.06172.07211.31262.01030.0297-0.118-0.1860.04090.0039-0.02340.1271-0.0324-0.03780.07640.00710.00830.07360.03720.11-25.8161-17.812234.3048
51.78861.61571.38281.8970.9341.6951-0.04640.007-0.03630.00530.1148-0.0833-0.05660.0689-0.04430.05690.01450.00380.05780.00550.0701-26.0473-5.672730.6335
61.53390.18870.10650.64220.33461.9356-0.01050.0215-0.1249-0.01090.0301-0.01130.10450.0128-0.01750.0653-0.0039-0.00530.0460.01070.0849-24.9974-11.912325.8788
70.8719-0.41950.4717.56680.93092.1264-0.0023-0.39980.2261.0970.1362-0.47220.0463-0.0897-0.08490.3490.0275-0.0360.3158-0.03550.2651-36.7572-0.366445.1607
82.08661.5495-0.14283.26920.44564.43190.1192-0.11150.21060.2909-0.03080.1561-0.2014-0.0014-0.05540.11090.03470.01150.1095-0.01180.143-36.4248.256235.2323
90.8563-0.1684-0.23591.08840.16130.8536-0.02020.0646-0.0192-0.01740.00220.04840.0143-0.03090.02440.07270.0039-0.01830.08240.00750.082-32.2982-4.657121.2569
101.02860.05370.07110.2847-0.10290.46040.0056-0.1171-0.11010.0261-0.0115-0.06030.04160.0680.00010.08240.0226-0.00930.10190.01060.0878-1.7382-7.529838.4666
111.57940.02970.10690.94030.16821.6976-0.00230.1427-0.177-0.05710.0103-0.0740.21120.1511-0.00390.08550.01530.00750.08640.00430.0844-1.575-4.248722.9769
122.32590.32750.32414.9338-0.0592.38220.11810.273-0.0973-0.3774-0.00180.09360.0185-0.0126-0.10490.11630.0346-0.08510.16070.00250.0682-40.38-0.40472.2857
131.9655-0.72720.75043.596-1.03472.85650.06320.3202-0.0496-0.3373-0.03560.10250.01920.0208-0.0350.12990.0102-0.05260.1586-0.00990.1018-40.63570.60920.1524
141.88670.24010.04991.59630.35491.5375-0.02090.254-0.0015-0.2725-0.01180.17190.106-0.06760.02950.21830.0422-0.04840.22640.04560.1337-42.10238.7754-3.3016
157.159-0.2933-1.22730.39250.22181.2280.00450.52140.0447-0.1234-0.0010.0083-0.0692-0.0491-0.05210.14280.0135-0.01720.1210.02250.0755-26.46377.00532.0156
162.2272-0.298-0.20091.0377-0.04920.5618-0.02530.20090.1453-0.05920.03320.0184-0.0571-0.0006-0.01340.12050.0034-0.01950.10810.01240.0615-26.46319.46025.8386
174.6812-1.1049-4.41370.95961.6145.50880.11540.21310.1477-0.0806-0.06380.0141-0.2041-0.1355-0.01330.10210.0086-0.02710.07230.01950.0865-26.22359.972813.5444
180.93220.57460.50351.8758-0.75241.0640.06760.5547-0.1236-0.2752-0.0702-0.15680.1777-0.08660.00390.11290.0118-0.02040.2022-0.03450.0964-28.8706-1.99366.0008
192.0466-0.30640.32971.380.14851.02880.0340.2795-0.2415-0.177-0.0189-0.0340.0980.0843-0.01410.1283-0.0077-0.00960.1007-0.00530.095-27.4873-8.197910.8618
202.19940.2115-0.26353.1332-0.47453.68720.00690.07160.2484-0.0241-0.0038-0.0506-0.28820.1998-0.00130.1215-0.06310.02010.12860.0090.12463.548621.074517.5504
211.83020.78820.15482.4740.55391.4603-0.08980.27610.28960.09150.0947-0.1491-0.32740.48240.05550.2337-0.06880.02220.20330.03210.223.948227.260413.1863
221.74720.2435-0.22980.777-0.24051.11610.01260.19650.3066-0.1301-0.0078-0.106-0.13580.2098-0.02250.158-0.040.01280.14110.02690.1221-4.111719.35956.9375
232.3328-0.0678-0.58090.6921-0.0421.484-0.02060.20390.1194-0.09050.0227-0.0082-0.06340.0579-0.0010.12-0.0206-0.00590.08280.01210.0799-10.538614.58819.4651
245.0035-4.5339-0.74455.97741.40441.15630.07040.21230.1258-0.1812-0.0068-0.1503-0.0390.1148-0.07550.1032-0.0162-0.00160.11180.01090.0615-10.54076.91629.8997
251.51870.1474-0.06631.63710.16061.75920.08440.09810.2536-0.0376-0.11290.1429-0.331-0.19520.02550.11440.006-0.00170.10120.02310.0981-10.483219.784322.0646
261.4333-0.7936-1.09491.59541.12091.62090.0243-0.04590.0781-0.0332-0.02160.0102-0.09560.0509-0.00580.0862-0.0049-0.0180.08050.00990.065-9.024113.267327.8684
273.08643.14951.10563.52081.83932.0490.3552-0.28530.00140.5303-0.1128-0.24090.44080.2263-0.28020.15060.0037-0.00670.1594-0.00310.1387-24.91058.590734.0408
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 4 through 48 )A4 - 48
2X-RAY DIFFRACTION2chain 'A' and (resid 49 through 74 )A49 - 74
3X-RAY DIFFRACTION3chain 'A' and (resid 75 through 89 )A75 - 89
4X-RAY DIFFRACTION4chain 'A' and (resid 90 through 140 )A90 - 140
5X-RAY DIFFRACTION5chain 'A' and (resid 141 through 161 )A141 - 161
6X-RAY DIFFRACTION6chain 'A' and (resid 162 through 199 )A162 - 199
7X-RAY DIFFRACTION7chain 'A' and (resid 200 through 214 )A200 - 214
8X-RAY DIFFRACTION8chain 'A' and (resid 215 through 233 )A215 - 233
9X-RAY DIFFRACTION9chain 'A' and (resid 234 through 268 )A234 - 268
10X-RAY DIFFRACTION10chain 'B' and (resid 4 through 185 )B4 - 185
11X-RAY DIFFRACTION11chain 'B' and (resid 186 through 268 )B186 - 268
12X-RAY DIFFRACTION12chain 'C' and (resid 4 through 25 )C4 - 25
13X-RAY DIFFRACTION13chain 'C' and (resid 26 through 48 )C26 - 48
14X-RAY DIFFRACTION14chain 'C' and (resid 49 through 89 )C49 - 89
15X-RAY DIFFRACTION15chain 'C' and (resid 90 through 111 )C90 - 111
16X-RAY DIFFRACTION16chain 'C' and (resid 112 through 161 )C112 - 161
17X-RAY DIFFRACTION17chain 'C' and (resid 162 through 185 )C162 - 185
18X-RAY DIFFRACTION18chain 'C' and (resid 186 through 218 )C186 - 218
19X-RAY DIFFRACTION19chain 'C' and (resid 219 through 268 )C219 - 268
20X-RAY DIFFRACTION20chain 'D' and (resid 4 through 48 )D4 - 48
21X-RAY DIFFRACTION21chain 'D' and (resid 49 through 74 )D49 - 74
22X-RAY DIFFRACTION22chain 'D' and (resid 75 through 111 )D75 - 111
23X-RAY DIFFRACTION23chain 'D' and (resid 112 through 161 )D112 - 161
24X-RAY DIFFRACTION24chain 'D' and (resid 162 through 185 )D162 - 185
25X-RAY DIFFRACTION25chain 'D' and (resid 186 through 214 )D186 - 214
26X-RAY DIFFRACTION26chain 'D' and (resid 215 through 266 )D215 - 266
27X-RAY DIFFRACTION27chain 'D' and (resid 267 through 268 )D267 - 268

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