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- PDB-6n7l: Crystal structure of an alcohol dehydrogenase from Elizabethkingi... -

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Basic information

Entry
Database: PDB / ID: 6n7l
TitleCrystal structure of an alcohol dehydrogenase from Elizabethkingia anophelis NUHP1
ComponentsAlcohol dehydrogenase
KeywordsOXIDOREDUCTASE / NIAID / National Institute of Allergy and Infectious Disease / zinc-dependent enzyme / metalloenzyme / unknown substrate / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID
Function / homology
Function and homology information


oxidoreductase activity / zinc ion binding
Similarity search - Function
Alcohol dehydrogenase, zinc-type, conserved site / Zinc-containing alcohol dehydrogenases signature. / Quinone Oxidoreductase; Chain A, domain 1 / Medium-chain alcohol dehydrogenases, catalytic domain / Alcohol dehydrogenase-like, C-terminal / Zinc-binding dehydrogenase / Alcohol dehydrogenase, N-terminal / Alcohol dehydrogenase GroES-like domain / Polyketide synthase, enoylreductase domain / Enoylreductase ...Alcohol dehydrogenase, zinc-type, conserved site / Zinc-containing alcohol dehydrogenases signature. / Quinone Oxidoreductase; Chain A, domain 1 / Medium-chain alcohol dehydrogenases, catalytic domain / Alcohol dehydrogenase-like, C-terminal / Zinc-binding dehydrogenase / Alcohol dehydrogenase, N-terminal / Alcohol dehydrogenase GroES-like domain / Polyketide synthase, enoylreductase domain / Enoylreductase / GroES-like superfamily / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Alpha-Beta Complex / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Alcohol dehydrogenase
Similarity search - Component
Biological speciesElizabethkingia anophelis NUHP1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.1 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: To Be Published
Title: Crystal structure of an alcohol dehydrogenase from Elizabethkingia anophelis NUHP1
Authors: Edwards, T.E. / Dranow, D.M. / Horanyi, P.S. / Lorimer, D.D. / Seattle Structural Genomics Center for Infectious Disease
History
DepositionNov 27, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 12, 2018Provider: repository / Type: Initial release
Revision 1.1Oct 11, 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 / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.ptnr1_symmetry / _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.ptnr2_symmetry / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Alcohol dehydrogenase
B: Alcohol dehydrogenase
C: Alcohol dehydrogenase
D: Alcohol dehydrogenase
E: Alcohol dehydrogenase
F: Alcohol dehydrogenase
G: Alcohol dehydrogenase
H: Alcohol dehydrogenase
I: Alcohol dehydrogenase
J: Alcohol dehydrogenase
K: Alcohol dehydrogenase
L: Alcohol dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)468,513150
Polymers452,97112
Non-polymers15,542138
Water40,3182238
1
A: Alcohol dehydrogenase
B: Alcohol dehydrogenase
C: Alcohol dehydrogenase
D: Alcohol dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)156,66858
Polymers150,9904
Non-polymers5,67754
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10600 Å2
ΔGint-62 kcal/mol
Surface area47010 Å2
MethodPISA
2
E: Alcohol dehydrogenase
F: Alcohol dehydrogenase
G: Alcohol dehydrogenase
H: Alcohol dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)156,29552
Polymers150,9904
Non-polymers5,30548
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10550 Å2
ΔGint-61 kcal/mol
Surface area46200 Å2
MethodPISA
3
I: Alcohol dehydrogenase
J: Alcohol dehydrogenase
K: Alcohol dehydrogenase
L: Alcohol dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)155,55040
Polymers150,9904
Non-polymers4,56036
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area10570 Å2
ΔGint-61 kcal/mol
Surface area45640 Å2
MethodPISA
Unit cell
Length a, b, c (Å)70.150, 168.290, 199.730
Angle α, β, γ (deg.)90.000, 97.970, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and ((resid 2 and (name N or name...
21(chain B and ((resid 2 and (name N or name...
31(chain C and ((resid 2 and (name N or name...
41(chain D and ((resid 2 and (name N or name...
51(chain E and (resid 2 through 10 or (resid 11...
61(chain F and ((resid 2 and (name N or name...
71(chain G and (resid 2 through 10 or (resid 11...
81(chain H and ((resid 2 and (name N or name...
91(chain I and (resid 2 through 10 or (resid 11...
101(chain J and ((resid 2 and (name N or name...
111(chain K and ((resid 2 and (name N or name...
121(chain L and (resid 2 through 17 or (resid 18...

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and ((resid 2 and (name N or name...A2
121(chain A and ((resid 2 and (name N or name...A1 - 501
131(chain A and ((resid 2 and (name N or name...A1 - 501
141(chain A and ((resid 2 and (name N or name...A1 - 501
151(chain A and ((resid 2 and (name N or name...A1 - 501
211(chain B and ((resid 2 and (name N or name...B2
221(chain B and ((resid 2 and (name N or name...B1 - 501
231(chain B and ((resid 2 and (name N or name...B1 - 501
241(chain B and ((resid 2 and (name N or name...B1 - 501
251(chain B and ((resid 2 and (name N or name...B1 - 501
311(chain C and ((resid 2 and (name N or name...C2
321(chain C and ((resid 2 and (name N or name...C-1 - 501
331(chain C and ((resid 2 and (name N or name...C-1 - 501
341(chain C and ((resid 2 and (name N or name...C-1 - 501
351(chain C and ((resid 2 and (name N or name...C-1 - 501
411(chain D and ((resid 2 and (name N or name...D2
421(chain D and ((resid 2 and (name N or name...D1 - 501
431(chain D and ((resid 2 and (name N or name...D1 - 501
441(chain D and ((resid 2 and (name N or name...D1 - 501
451(chain D and ((resid 2 and (name N or name...D1 - 501
511(chain E and (resid 2 through 10 or (resid 11...E2 - 10
521(chain E and (resid 2 through 10 or (resid 11...E11 - 12
531(chain E and (resid 2 through 10 or (resid 11...E2 - 501
541(chain E and (resid 2 through 10 or (resid 11...E2 - 501
551(chain E and (resid 2 through 10 or (resid 11...E2 - 501
561(chain E and (resid 2 through 10 or (resid 11...E2 - 501
611(chain F and ((resid 2 and (name N or name...F2
621(chain F and ((resid 2 and (name N or name...F0 - 501
631(chain F and ((resid 2 and (name N or name...F0 - 501
641(chain F and ((resid 2 and (name N or name...F0 - 501
651(chain F and ((resid 2 and (name N or name...F0 - 501
711(chain G and (resid 2 through 10 or (resid 11...G2 - 10
721(chain G and (resid 2 through 10 or (resid 11...G11 - 12
731(chain G and (resid 2 through 10 or (resid 11...G2 - 501
741(chain G and (resid 2 through 10 or (resid 11...G2 - 501
751(chain G and (resid 2 through 10 or (resid 11...G2 - 501
761(chain G and (resid 2 through 10 or (resid 11...G2 - 501
811(chain H and ((resid 2 and (name N or name...H2
821(chain H and ((resid 2 and (name N or name...H1 - 501
831(chain H and ((resid 2 and (name N or name...H1 - 501
841(chain H and ((resid 2 and (name N or name...H1 - 501
851(chain H and ((resid 2 and (name N or name...H1 - 501
911(chain I and (resid 2 through 10 or (resid 11...I2 - 10
921(chain I and (resid 2 through 10 or (resid 11...I11 - 12
931(chain I and (resid 2 through 10 or (resid 11...I1 - 501
941(chain I and (resid 2 through 10 or (resid 11...I1 - 501
951(chain I and (resid 2 through 10 or (resid 11...I1 - 501
961(chain I and (resid 2 through 10 or (resid 11...I1 - 501
1011(chain J and ((resid 2 and (name N or name...J2
1021(chain J and ((resid 2 and (name N or name...J1 - 501
1031(chain J and ((resid 2 and (name N or name...J1 - 501
1041(chain J and ((resid 2 and (name N or name...J1 - 501
1051(chain J and ((resid 2 and (name N or name...J1 - 501
1111(chain K and ((resid 2 and (name N or name...K2
1121(chain K and ((resid 2 and (name N or name...K1 - 501
1131(chain K and ((resid 2 and (name N or name...K1 - 501
1141(chain K and ((resid 2 and (name N or name...K1 - 501
1151(chain K and ((resid 2 and (name N or name...K1 - 501
1211(chain L and (resid 2 through 17 or (resid 18...L2 - 17
1221(chain L and (resid 2 through 17 or (resid 18...L18 - 19
1231(chain L and (resid 2 through 17 or (resid 18...L2 - 501
1241(chain L and (resid 2 through 17 or (resid 18...L2 - 501
1251(chain L and (resid 2 through 17 or (resid 18...L2 - 501
1261(chain L and (resid 2 through 17 or (resid 18...L2 - 501

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Components

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein
Alcohol dehydrogenase /


Mass: 37747.566 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Elizabethkingia anophelis NUHP1 (bacteria)
Gene: BD94_3066 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A077EGR8

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Non-polymers , 5 types, 2376 molecules

#2: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 90 / Source method: obtained synthetically / Formula: C2H6O2
#3: Chemical
ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide


Mass: 663.425 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C21H27N7O14P2 / Comment: NAD*YM
#4: Chemical...
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Zn
#5: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Cl
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 2238 / 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: 2.58 Å3/Da / Density % sol: 52.28 %
Crystal growTemperature: 287 K / Method: vapor diffusion, sitting drop
Details: ElanA.10611.a.B1.PS38362 at 27.1 mg/mL with 2 mM NAD against 20% PEG 3350 and 0.2 M NaSCN then supplemented with 20% ethylene glycol for cryo-protection; crystal ID 299504a10; unique puck ID ntb9-5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 29, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 2.1→48.794 Å / Num. obs: 266429 / % possible obs: 99.9 % / Redundancy: 4.282 % / Biso Wilson estimate: 38.576 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.093 / Rrim(I) all: 0.106 / Χ2: 0.981 / Net I/σ(I): 9.8 / Num. measured all: 1140923 / Scaling rejects: 18
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsCC1/2Rrim(I) all% possible all
2.1-2.154.2780.552.548414919681196690.8210.62899.9
2.15-2.214.2820.4583.058223119220192040.8630.52499.9
2.21-2.284.2860.3863.587991718647186460.8990.441100
2.28-2.354.2910.3114.367770518119181090.9340.35599.9
2.35-2.424.2920.2724.977532717552175510.9440.311100
2.42-2.514.2990.2365.757307317005169980.9550.269100
2.51-2.64.2980.26.667053916415164110.9680.228100
2.6-2.714.2970.1627.996764615748157410.9770.185100
2.71-2.834.2980.1389.296493115120151090.9820.15799.9
2.83-2.974.2960.11710.786207014458144490.9860.13399.9
2.97-3.134.2940.10212.265909613765137640.9890.116100
3.13-3.324.2830.08514.255597713073130710.9910.097100
3.32-3.554.2730.07516.125218812224122140.9930.08599.9
3.55-3.834.2810.06617.834876111389113910.9940.075100
3.83-4.24.2730.06219.214492810519105140.9930.071100
4.2-4.74.2820.05820.240880955095480.9940.066100
4.7-5.424.270.06119.9835853839983960.9940.069100
5.42-6.644.2550.0619.9230161708970880.9940.068100
6.64-9.394.2120.05720.9623249552455200.9940.06599.9
9.39-48.7944.0320.05821.3512242308530360.9930.06798.4

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
PHENIXrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing
PDB_EXTRACT3.24data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3s2e

3s2e


Resolution: 2.1→48.794 Å / SU ML: 0.2 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 19.05 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1909 15381 6.06 %
Rwork0.149 238494 -
obs0.1515 253875 95.24 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 135.95 Å2 / Biso mean: 40.4294 Å2 / Biso min: 13.19 Å2
Refinement stepCycle: final / Resolution: 2.1→48.794 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms29996 0 928 2242 33166
Biso mean--40.98 41.44 -
Num. residues----4102
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A10896X-RAY DIFFRACTION1.83TORSIONAL
12B10896X-RAY DIFFRACTION1.83TORSIONAL
13C10896X-RAY DIFFRACTION1.83TORSIONAL
14D10896X-RAY DIFFRACTION1.83TORSIONAL
15E10896X-RAY DIFFRACTION1.83TORSIONAL
16F10896X-RAY DIFFRACTION1.83TORSIONAL
17G10896X-RAY DIFFRACTION1.83TORSIONAL
18H10896X-RAY DIFFRACTION1.83TORSIONAL
19I10896X-RAY DIFFRACTION1.83TORSIONAL
110J10896X-RAY DIFFRACTION1.83TORSIONAL
111K10896X-RAY DIFFRACTION1.83TORSIONAL
112L10896X-RAY DIFFRACTION1.83TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.0999-2.12370.27395200.2167255777587
2.1237-2.14870.26234460.20357222766887
2.1487-2.17490.24064920.20017421791389
2.1749-2.20250.24515190.18967311783089
2.2025-2.23140.22334830.18927474795790
2.2314-2.2620.26774840.19057513799790
2.262-2.29430.23875240.18027507803191
2.2943-2.32860.22275090.17297705821492
2.3286-2.3650.22344760.17037707818393
2.365-2.40370.22215050.1697864836994
2.4037-2.44520.22934740.17017726820093
2.4452-2.48960.22875340.1597825835994
2.4896-2.53750.21684980.15947902840095
2.5375-2.58930.21635090.16478042855196
2.5893-2.64560.21645010.16057977847896
2.6456-2.70710.22285130.15898039855296
2.7071-2.77480.2195700.15798082865297
2.7748-2.84990.20284650.15278143860897
2.8499-2.93370.20795660.15758142870898
2.9337-3.02840.21625210.16368192871398
3.0284-3.13660.22025010.1728205870699
3.1366-3.26220.2244800.16448349882999
3.2622-3.41060.20045530.16148264881799
3.4106-3.59040.19445740.154182848858100
3.5904-3.81520.17585340.142183338867100
3.8152-4.10970.14845170.121583868903100
4.1097-4.5230.13755240.106483538877100
4.523-5.17680.14195290.114983938922100
5.1768-6.51980.16425280.128384118939100
6.5198-48.80730.15015320.13698467899999
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)
12.26541.3601-0.24223.0066-0.73631.5942-0.16470.239-0.209-0.14290.0495-0.00880.175-0.01270.12070.3394-0.0989-0.00160.2603-0.01260.22475.9083-0.1647100.0057
21.80690.8896-0.29272.3203-0.30671.0715-0.0829-0.0451-0.4134-0.04480.0110.10460.3381-0.19140.05420.4212-0.14590.01170.29490.02430.3734-5.524-18.0006110.6597
32.9111-0.1505-2.73091.41580.05513.7177-0.08080.42450.4239-0.4550.0398-0.0949-0.3599-0.1505-0.01610.8485-0.2255-0.16980.46740.15960.410720.313934.419690.2828
41.91350.1435-0.48111.019-0.30741.1716-0.12040.14570.253-0.10260.06860.0151-0.34650.10040.03750.5039-0.1521-0.08340.2480.03220.310916.026825.5849100.8287
51.534-0.34740.13052.3894-0.24720.8605-0.1187-0.03190.2535-0.06540.104-0.1911-0.2940.24640.03270.4092-0.1724-0.04250.3177-0.01110.2324.91418.2896108.0922
61.577-0.4640.09462.08730.39112.6586-0.1142-0.0312-0.08560.00010.0578-0.24860.14920.5442-0.0120.2933-0.04240.00750.2890.02720.231928.503-1.5135105.7729
71.8872.3055-1.38116.4688-2.96312.9135-0.06680.2037-0.2659-0.4063-0.0643-0.06040.31310.12470.11660.3368-0.04530.010.2628-0.02820.269814.6789-3.695899.75
80.9368-0.67970.2411.3099-0.96111.506-0.1744-0.14740.05840.08310.0855-0.1685-0.30640.18450.08410.3504-0.11960.00050.26070.0020.208418.595413.0747112.2116
91.27220.6788-0.60433.5519-2.4311.6803-0.33710.28710.1073-0.43950.016-0.5023-0.34940.80270.33720.5166-0.26130.010.49660.05960.385733.806120.425796.223
104.2598-0.6389-5.41523.349-1.10168.70690.5232-0.6711.33090.75590.06540.0797-1.67830.4233-0.54470.93540.1268-0.11310.5754-0.27051.0088-13.039541.8273128.5253
113.9183-0.548-0.9342.0508-0.03241.9560.0017-0.23030.81720.14650.03130.2751-0.5522-0.3627-0.00350.48220.0602-0.03520.3844-0.10920.4474-7.484528.4796124.214
121.6724-0.09390.31981.6367-0.63031.3373-0.03-0.64810.14790.42120.00150.2665-0.1011-0.51790.03790.4337-0.06540.09370.5847-0.08840.273-8.853310.3785135.2729
132.5916-0.0996-1.69475.2937-0.10212.73560.1788-0.32320.43270.9767-0.06140.2552-0.7349-0.0925-0.16060.53910.0625-0.01820.3291-0.17970.4016-10.748432.640684.0698
141.5872-0.1155-0.62831.7840.06281.36640.1112-0.10390.26420.1943-0.0690.0634-0.3355-0.0892-0.03760.32660.02120.00620.1684-0.05210.2812-6.662323.803573.8511
151.6966-1.1779-0.7054.44460.83852.17190.02950.09290.05580.1784-0.1110.3764-0.1759-0.34340.06370.19050.02440.00190.1833-0.02710.204-13.233912.668.1676
161.60520.21950.37281.7047-0.262.34170.0637-0.1422-0.07960.2118-0.01860.17540.1138-0.2655-0.03830.2124-0.02290.02280.19680.00470.2026-15.6787-3.832572.113
175.821-6.4109-3.80427.27973.94642.7422-0.3665-0.367-0.39430.74590.23230.46320.40850.22670.17580.2765-0.0309-0.0170.22750.00770.1768-1.6056-5.736779.8844
180.3445-0.1091-0.4292.56490.12710.48240.0310.01740.05860.1223-0.00010.0635-0.188-0.088-0.02960.24360.01830.00710.1879-0.00770.2041-6.97618.649565.1518
192.4695-0.28420.70043.20311.41044.14250.1099-0.40670.21270.5426-0.09840.4501-0.1364-0.41220.0190.30430.02030.15920.3562-0.07420.3728-22.736216.695980.4779
202.34910.5705-2.29342.50761.34885.02740.25680.2720.7123-0.18340.1705-0.0846-1.0087-0.0563-0.40740.5194-0.0802-0.02230.31190.16950.596522.674937.61644.4046
212.34880.4266-0.59841.51030.0521.64760.0850.05190.48280.075-0.0328-0.0953-0.33830.1467-0.05380.2643-0.0365-0.01150.18210.04060.354317.038326.462950.7241
222.7881.7216-0.07864.39780.49141.77130.0040.09380.2708-0.02950.024-0.0719-0.09240.3080.00890.1667-0.0073-0.00770.2060.04080.212821.301412.981851.3108
231.82960.12180.26791.28430.29192.04690.01990.1672-0.0515-0.0853-0.061-0.15490.14690.28760.04130.18090.05910.0230.22660.03310.230920.9381-0.731741.1168
246.7225.61890.48634.69090.44160.8862-0.20230.3332-0.0774-0.54520.0808-0.19950.08290.14750.07790.2340.0720.0110.22290.02210.2057.07012.9733.7206
250.85850.22820.08083.24410.86981.5447-0.0049-0.04770.03780.1868-0.1048-0.0282-0.02950.26220.10330.1455-0.01910.01120.17210.03280.184414.33229.340252.6839
262.39241.13-0.13813.793-0.84371.5277-0.04940.26990.3885-0.3189-0.0719-0.393-0.21260.56990.13450.2153-0.0450.06090.42740.11350.397431.721319.870241.3989
273.38092.520.49787.4106-2.38091.62280.1106-0.0222-0.04210.0975-0.09310.30210.0685-0.2381-0.05830.3096-0.0710.08380.3349-0.16170.262-15.4288-27.816525.6463
280.87830.07850.05853.0811-0.31171.7352-0.04010.1288-0.24180.0108-0.03-0.02650.1444-0.12430.04040.2087-0.03880.0030.2724-0.08650.3018-13.3792-24.928832.509
291.07190.2662-0.08121.39420.39930.8754-0.02230.1146-0.23670.0732-0.0141-0.05370.2291-0.11280.03650.2201-0.0153-0.00130.1947-0.0530.2326-9.2936-19.932240.886
301.12150.1942-0.00471.9682-0.29681.9090.01420.13440.0896-0.00130.04570.1464-0.1252-0.188-0.06380.1580.05270.00880.23160.01260.2136-15.01026.925540.3243
311.25030.8563-0.07962.2458-0.06220.54160.0110.2533-0.0046-0.02160.0258-0.0448-0.0284-0.0598-0.03210.1750.0367-0.01230.2047-0.01140.1796-3.31011.795540.9542
322.45320.07970.09622.78451.23833.09370.05010.3472-0.1828-0.2659-0.07420.31370.121-0.48450.04770.1801-0.0046-0.04390.331-0.05490.2482-22.5733-11.688530.7795
332.2991-1.02632.65843.2247-1.11393.07610.1633-0.3468-0.55280.47120.29470.13230.4087-0.5533-0.37120.51920.08710.03990.28060.13680.516612.9748-40.920271.7652
341.84-0.9340.20721.895-0.0440.99830.0255-0.1036-0.42240.0542-0.01570.02310.31710.1172-0.00420.32680.0566-0.02010.17320.03340.29911.6752-26.872464.8742
352.2487-0.6267-0.13922.6626-0.18773.67060.052-0.2294-0.11120.1512-0.0329-0.17320.01740.3075-0.01810.1501-0.0192-0.03070.21310.03080.201421.1019-3.336374.7451
361.6972-0.772-0.56131.9880.93821.34650.0164-0.1931-0.11230.1062-0.0426-0.01360.09360.14960.04280.2007-0.0027-0.02890.15320.04190.17718.6554-5.659572.5523
371.6409-0.33280.26063.7602-2.14643.9286-0.0601-0.3053-0.32530.3739-0.0284-0.43030.26860.30580.0940.33930.1164-0.0910.3270.08180.39925.0776-25.467875.6249
385.26482.8585-5.05291.9868-1.71057.64940.48690.03711.84760.02310.6269-0.0878-0.9275-0.1519-0.99460.6509-0.0094-0.0510.419-0.01831.425126.822963.48096.124
394.6289-0.4372-1.19561.98320.75550.52710.0469-0.12231.3660.09810.227-0.5311-0.25090.1903-0.05130.34790.0111-0.05470.31360.04050.703521.030253.60115.7431
405.7054-0.125-0.96772.15460.77881.9163-0.0605-0.28950.83080.24690.1641-0.3778-0.14020.2488-0.10380.31010.0398-0.06090.25820.03250.416916.483749.97937.7967
417.02631.38250.96863.24121.7392.52420.0092-0.05840.12670.14880.0251-0.3798-0.060.2343-0.0670.21680.055-0.00470.27360.10860.320920.125839.6581-0.0694
421.7144-0.21230.22511.39280.2311.50690.0290.23390.0998-0.1436-0.0459-0.19120.01120.1588-0.00390.210.09010.04250.34570.09990.287419.700532.1877-14.8066
430.94230.1139-0.1710.82760.63810.90020.03620.21310.1749-0.1333-0.0997-0.0775-0.1061-0.03240.05160.22080.07190.0230.31090.10710.25789.295638.5954-11.219
442.19280.8379-0.65613.20510.30851.7539-0.05960.44180.7665-0.27320.1588-0.6721-0.30190.3271-0.08490.2508-0.01780.05380.47360.17610.798432.183547.7105-5.5348
452.54213.7978-1.16767.8609-1.49331.94920.2658-0.70670.19020.8238-0.35620.1266-0.42530.12140.07350.59720.1947-0.00230.5243-0.07450.2999-8.472247.30840.0399
461.63750.1255-0.37061.01380.11421.27110.0229-0.25660.27940.24750.03160.0402-0.3394-0.0951-0.04080.34750.12260.0170.24870.0080.2764-7.156343.110925.1112
471.16190.03970.362.028-0.20681.4009-0.00960.01680.04070.06210.10350.2694-0.0186-0.3916-0.0910.16620.06570.02550.34360.07380.2625-22.791625.306612.1241
481.2020.0631-0.91281.77481.8772.7227-0.0744-0.0991-0.17210.11580.1154-0.0290.2034-0.0535-0.04690.24270.04310.01680.26010.04650.2501-10.969916.356914.2735
491.30120.86480.23390.81950.69291.2689-0.04970.0190.1346-0.0170.03970.1707-0.2343-0.16410.00370.20270.0920.02280.24410.04110.2006-9.063935.474611.6974
502.0326-1.08090.14771.89711.34682.1026-0.0567-0.40220.14530.49270.23350.2922-0.3561-0.8111-0.01770.36870.14780.11940.49690.02960.3426-23.235638.621229.5784
511.9302-2.11611.30742.4022-1.31043.87030.07130.0898-1.1728-0.19980.27840.90880.9386-0.7683-0.25380.6407-0.14040.08790.4595-0.13691.0447-1.7302-13.7648-7.858
523.5008-1.6095-0.17952.57910.05031.06120.02820.4407-0.9689-0.1396-0.07560.31350.4051-0.07010.05440.34030.03540.03970.2941-0.10170.44870.79931.643-7.4145
531.5481-0.144-0.58521.51250.35532.8165-0.0667-0.0419-0.14240.1370.0041-0.10720.220.22440.04720.20180.09480.01190.23220.05530.259614.897914.373612.1142
541.4224-0.3553-0.79620.61660.95512.395-0.0872-0.0431-0.13150.0568-0.02330.04660.1791-0.00840.11570.2040.05960.02450.180.0560.23972.430316.30649.9266
552.0275-0.4522-0.07244.37810.38411.1458-0.1628-0.1378-0.88010.2663-0.0037-0.06860.55350.03020.1150.47380.12840.09730.30790.05940.642813.293-5.50572.3189
562.54940.52990.19233.1923-3.4474.2986-0.06171.3876-0.3802-0.74970.2204-0.00120.2967-0.138-0.0290.413-0.0128-0.01571.0064-0.05260.3982-21.819222.9943-38.7948
572.629-0.05570.68711.40610.03771.5007-0.03270.5555-0.0694-0.18230.0570.13920.0705-0.1596-0.02570.2220.0290.00270.48030.02370.2293-16.994924.9116-24.225
581.84550.20220.64742.17540.44391.3111-0.04860.43150.4906-0.08590.00440.2564-0.272-0.13790.07950.26990.12910.0350.38390.15690.3902-15.660748.2143-10.3368
591.28520.34070.12650.8080.20580.64110.02720.40110.298-0.10030.02060.0843-0.1196-0.0986-0.04870.25260.09420.01740.38020.1250.2697-5.416941.035-12.9823
601.5561-0.65951.56991.6735-0.08455.0887-0.1280.60420.3982-0.3814-0.03420.2084-0.3234-0.45240.14020.30890.0967-0.05260.73130.17950.4131-26.497738.9529-27.229
612.7977-0.30682.84293.11370.10633.40660.0973-1.2973-0.6780.78250.1555-0.02510.3165-0.8484-0.2830.9442-0.0505-0.12661.20370.47360.748927.2672-19.0267154.0753
622.5150.54980.27931.0451-0.18641.71410.1834-0.8375-0.68240.3967-0.2016-0.3030.3640.07520.04610.5948-0.088-0.10060.6060.23750.443123.5095-11.3951141.2703
632.1294-0.39910.03572.06770.80521.52060.0249-0.47240.15780.17520.0502-0.2248-0.21250.3151-0.03060.4337-0.1562-0.06150.48840.00170.245526.272815.5059137.3861
641.6738-0.49760.13452.35520.26181.95230.0189-0.7460.14590.3873-0.1846-0.0365-0.02050.10160.13020.5086-0.143-0.01050.5156-0.04520.229514.45916.463138.7129
652.6119-1.3282.13080.8725-1.22691.8416-0.3098-1.03290.56411.0590.0295-0.3404-0.5703-0.04030.21270.6193-0.1345-0.02710.7475-0.07030.30298.73514.1045143.3561
660.97160.08010.06561.0788-0.66161.57970.0685-0.596-0.17320.476-0.2184-0.40830.12820.41310.12080.5476-0.1151-0.12880.63580.13020.365128.7223-0.4862141.2143
671.68081.6795-0.20754.6837-1.61951.6053-0.1010.1046-0.6129-0.21850.111-0.13630.5560.22570.29070.6218-0.02780.11580.30890.03070.78413.2872-37.9112.1838
681.41830.58540.27241.8972-0.01660.89180.0423-0.1472-0.58440.149-0.0347-0.1310.3116-0.01980.01490.5006-0.10910.01930.28850.10710.45243.1049-23.5705117.2145
691.83250.09710.63261.9036-0.57473.69150.0097-0.0602-0.16190.0418-0.00090.09140.0779-0.3717-0.01040.2837-0.10920.03920.2794-0.00480.2143-8.2587-2.3992104.4208
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'J' and (resid 245 through 280 )J245 - 280
2X-RAY DIFFRACTION2chain 'J' and (resid 281 through 343 )J281 - 343
3X-RAY DIFFRACTION3chain 'K' and (resid 1 through 31 )K1 - 31
4X-RAY DIFFRACTION4chain 'K' and (resid 32 through 119 )K32 - 119
5X-RAY DIFFRACTION5chain 'K' and (resid 120 through 190 )K120 - 190
6X-RAY DIFFRACTION6chain 'K' and (resid 191 through 263 )K191 - 263
7X-RAY DIFFRACTION7chain 'K' and (resid 264 through 280 )K264 - 280
8X-RAY DIFFRACTION8chain 'K' and (resid 281 through 304 )K281 - 304
9X-RAY DIFFRACTION9chain 'K' and (resid 305 through 342 )K305 - 342
10X-RAY DIFFRACTION10chain 'L' and (resid 2 through 31 )L2 - 31
11X-RAY DIFFRACTION11chain 'L' and (resid 32 through 164 )L32 - 164
12X-RAY DIFFRACTION12chain 'L' and (resid 165 through 341 )L165 - 341
13X-RAY DIFFRACTION13chain 'A' and (resid 1 through 31 )A1 - 31
14X-RAY DIFFRACTION14chain 'A' and (resid 32 through 143 )A32 - 143
15X-RAY DIFFRACTION15chain 'A' and (resid 144 through 164 )A144 - 164
16X-RAY DIFFRACTION16chain 'A' and (resid 165 through 263 )A165 - 263
17X-RAY DIFFRACTION17chain 'A' and (resid 264 through 280 )A264 - 280
18X-RAY DIFFRACTION18chain 'A' and (resid 281 through 304 )A281 - 304
19X-RAY DIFFRACTION19chain 'A' and (resid 305 through 342 )A305 - 342
20X-RAY DIFFRACTION20chain 'B' and (resid 1 through 31 )B1 - 31
21X-RAY DIFFRACTION21chain 'B' and (resid 32 through 143 )B32 - 143
22X-RAY DIFFRACTION22chain 'B' and (resid 144 through 164 )B144 - 164
23X-RAY DIFFRACTION23chain 'B' and (resid 165 through 263 )B165 - 263
24X-RAY DIFFRACTION24chain 'B' and (resid 264 through 280 )B264 - 280
25X-RAY DIFFRACTION25chain 'B' and (resid 281 through 304 )B281 - 304
26X-RAY DIFFRACTION26chain 'B' and (resid 305 through 342 )B305 - 342
27X-RAY DIFFRACTION27chain 'C' and (resid -1 through 18 )C-1 - 18
28X-RAY DIFFRACTION28chain 'C' and (resid 19 through 51 )C19 - 51
29X-RAY DIFFRACTION29chain 'C' and (resid 52 through 164 )C52 - 164
30X-RAY DIFFRACTION30chain 'C' and (resid 165 through 244 )C165 - 244
31X-RAY DIFFRACTION31chain 'C' and (resid 245 through 304 )C245 - 304
32X-RAY DIFFRACTION32chain 'C' and (resid 305 through 342 )C305 - 342
33X-RAY DIFFRACTION33chain 'D' and (resid 1 through 31 )D1 - 31
34X-RAY DIFFRACTION34chain 'D' and (resid 32 through 164 )D32 - 164
35X-RAY DIFFRACTION35chain 'D' and (resid 165 through 244 )D165 - 244
36X-RAY DIFFRACTION36chain 'D' and (resid 245 through 304 )D245 - 304
37X-RAY DIFFRACTION37chain 'D' and (resid 305 through 343 )D305 - 343
38X-RAY DIFFRACTION38chain 'E' and (resid 2 through 31 )E2 - 31
39X-RAY DIFFRACTION39chain 'E' and (resid 32 through 99 )E32 - 99
40X-RAY DIFFRACTION40chain 'E' and (resid 100 through 143 )E100 - 143
41X-RAY DIFFRACTION41chain 'E' and (resid 144 through 164 )E144 - 164
42X-RAY DIFFRACTION42chain 'E' and (resid 165 through 244 )E165 - 244
43X-RAY DIFFRACTION43chain 'E' and (resid 245 through 304 )E245 - 304
44X-RAY DIFFRACTION44chain 'E' and (resid 305 through 341 )E305 - 341
45X-RAY DIFFRACTION45chain 'F' and (resid 0 through 31 )F0 - 31
46X-RAY DIFFRACTION46chain 'F' and (resid 32 through 164 )F32 - 164
47X-RAY DIFFRACTION47chain 'F' and (resid 165 through 244 )F165 - 244
48X-RAY DIFFRACTION48chain 'F' and (resid 245 through 280 )F245 - 280
49X-RAY DIFFRACTION49chain 'F' and (resid 281 through 304 )F281 - 304
50X-RAY DIFFRACTION50chain 'F' and (resid 305 through 342 )F305 - 342
51X-RAY DIFFRACTION51chain 'G' and (resid 2 through 31 )G2 - 31
52X-RAY DIFFRACTION52chain 'G' and (resid 32 through 164 )G32 - 164
53X-RAY DIFFRACTION53chain 'G' and (resid 165 through 244 )G165 - 244
54X-RAY DIFFRACTION54chain 'G' and (resid 245 through 304 )G245 - 304
55X-RAY DIFFRACTION55chain 'G' and (resid 305 through 341 )G305 - 341
56X-RAY DIFFRACTION56chain 'H' and (resid 1 through 31 )H1 - 31
57X-RAY DIFFRACTION57chain 'H' and (resid 32 through 164 )H32 - 164
58X-RAY DIFFRACTION58chain 'H' and (resid 165 through 244 )H165 - 244
59X-RAY DIFFRACTION59chain 'H' and (resid 245 through 304 )H245 - 304
60X-RAY DIFFRACTION60chain 'H' and (resid 305 through 342 )H305 - 342
61X-RAY DIFFRACTION61chain 'I' and (resid 1 through 31 )I1 - 31
62X-RAY DIFFRACTION62chain 'I' and (resid 32 through 164 )I32 - 164
63X-RAY DIFFRACTION63chain 'I' and (resid 165 through 244 )I165 - 244
64X-RAY DIFFRACTION64chain 'I' and (resid 245 through 263 )I245 - 263
65X-RAY DIFFRACTION65chain 'I' and (resid 264 through 280 )I264 - 280
66X-RAY DIFFRACTION66chain 'I' and (resid 281 through 341 )I281 - 341
67X-RAY DIFFRACTION67chain 'J' and (resid 1 through 31 )J1 - 31
68X-RAY DIFFRACTION68chain 'J' and (resid 32 through 164 )J32 - 164
69X-RAY DIFFRACTION69chain 'J' and (resid 165 through 244 )J165 - 244

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