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- PDB-7l4b: Dihydrodipicolinate synthase (DHDPS) from C.jejuni with pyruvate ... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7l4b
TitleDihydrodipicolinate synthase (DHDPS) from C.jejuni with pyruvate bound in the active site in P1211 space group
Components4-hydroxy-tetrahydrodipicolinate synthase
KeywordsLYASE
Function / homology
Function and homology information


(R,S)-4-hydroxy-2-oxoglutarate aldolase activity / 4-hydroxy-tetrahydrodipicolinate synthase / 4-hydroxy-tetrahydrodipicolinate synthase activity / glyoxylate catabolic process / diaminopimelate biosynthetic process / lysine biosynthetic process via diaminopimelate / cytosol
Similarity search - Function
4-hydroxy-tetrahydrodipicolinate synthase, DapA / Schiff base-forming aldolase, conserved site / Dihydrodipicolinate synthase signature 1. / Schiff base-forming aldolase, active site / Dihydrodipicolinate synthase signature 2. / DapA-like / Dihydrodipicolinate synthetase family / Dihydrodipicolinate synthetase family / Aldolase-type TIM barrel
Similarity search - Domain/homology
ACETATE ION / TRIETHYLENE GLYCOL / 4-hydroxy-tetrahydrodipicolinate synthase
Similarity search - Component
Biological speciesCampylobacter jejuni subsp. jejuni serotype O:2 (Campylobacter)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.42 Å
AuthorsSaran, S. / Sanders, D.A.R.
Funding support Canada, 1items
OrganizationGrant numberCountry
Natural Sciences and Engineering Research Council (NSERC, Canada) Canada
CitationJournal: To Be Published
Title: B-FACTOR ANALYSIS SUGGEST THAT L-LYSINE AND R, R-BISLYSINE ALLOSTERICALLY INHIBIT Cj.DHDPS ENZYME BY DECREASING PROTEIN DYNAMICS.
Authors: Saran, S. / Sanders, D.A.R.
History
DepositionDec 18, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 22, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2Nov 29, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 4-hydroxy-tetrahydrodipicolinate synthase
B: 4-hydroxy-tetrahydrodipicolinate synthase
C: 4-hydroxy-tetrahydrodipicolinate synthase
D: 4-hydroxy-tetrahydrodipicolinate synthase
E: 4-hydroxy-tetrahydrodipicolinate synthase
F: 4-hydroxy-tetrahydrodipicolinate synthase
G: 4-hydroxy-tetrahydrodipicolinate synthase
H: 4-hydroxy-tetrahydrodipicolinate synthase
I: 4-hydroxy-tetrahydrodipicolinate synthase
J: 4-hydroxy-tetrahydrodipicolinate synthase
K: 4-hydroxy-tetrahydrodipicolinate synthase
L: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)412,73537
Polymers410,22312
Non-polymers2,51225
Water9,854547
1
A: 4-hydroxy-tetrahydrodipicolinate synthase
F: 4-hydroxy-tetrahydrodipicolinate synthase
G: 4-hydroxy-tetrahydrodipicolinate synthase
H: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)137,44911
Polymers136,7414
Non-polymers7087
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11590 Å2
ΔGint-61 kcal/mol
Surface area39950 Å2
MethodPISA
2
B: 4-hydroxy-tetrahydrodipicolinate synthase
C: 4-hydroxy-tetrahydrodipicolinate synthase
D: 4-hydroxy-tetrahydrodipicolinate synthase
I: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)137,62413
Polymers136,7414
Non-polymers8839
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11520 Å2
ΔGint-63 kcal/mol
Surface area39350 Å2
MethodPISA
3
E: 4-hydroxy-tetrahydrodipicolinate synthase
J: 4-hydroxy-tetrahydrodipicolinate synthase
K: 4-hydroxy-tetrahydrodipicolinate synthase
L: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)137,66213
Polymers136,7414
Non-polymers9219
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11130 Å2
ΔGint-63 kcal/mol
Surface area39600 Å2
MethodPISA
Unit cell
Length a, b, c (Å)83.510, 200.360, 122.240
Angle α, β, γ (deg.)90.000, 109.830, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 3 through 75 or (resid 76...
21(chain B and (resid 3 through 75 or (resid 76...
31(chain C and (resid 3 through 75 or (resid 76...
41(chain D and (resid 3 through 165 or (resid 166...
51(chain E and (resid 3 through 75 or (resid 76...
61(chain F and (resid 3 through 75 or (resid 76...
71(chain G and (resid 3 through 75 or (resid 76...
81(chain H and (resid 3 through 75 or (resid 76...
91(chain I and (resid 3 through 75 or (resid 76...
101(chain J and (resid 3 through 75 or (resid 76...
111(chain K and (resid 3 through 75 or (resid 76...
121(chain L and (resid 3 through 75 or (resid 76...

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and (resid 3 through 75 or (resid 76...A3 - 75
121(chain A and (resid 3 through 75 or (resid 76...A76
131(chain A and (resid 3 through 75 or (resid 76...A3 - 298
141(chain A and (resid 3 through 75 or (resid 76...A3 - 298
151(chain A and (resid 3 through 75 or (resid 76...A3 - 298
161(chain A and (resid 3 through 75 or (resid 76...A3 - 298
211(chain B and (resid 3 through 75 or (resid 76...B3 - 75
221(chain B and (resid 3 through 75 or (resid 76...B76
231(chain B and (resid 3 through 75 or (resid 76...B3 - 298
241(chain B and (resid 3 through 75 or (resid 76...B3 - 298
251(chain B and (resid 3 through 75 or (resid 76...B3 - 298
261(chain B and (resid 3 through 75 or (resid 76...B3 - 298
271(chain B and (resid 3 through 75 or (resid 76...B3 - 298
311(chain C and (resid 3 through 75 or (resid 76...C3 - 75
321(chain C and (resid 3 through 75 or (resid 76...C76
331(chain C and (resid 3 through 75 or (resid 76...C3 - 298
341(chain C and (resid 3 through 75 or (resid 76...C3 - 298
351(chain C and (resid 3 through 75 or (resid 76...C3 - 298
361(chain C and (resid 3 through 75 or (resid 76...C3 - 298
371(chain C and (resid 3 through 75 or (resid 76...C3 - 298
411(chain D and (resid 3 through 165 or (resid 166...D3 - 165
421(chain D and (resid 3 through 165 or (resid 166...D166
431(chain D and (resid 3 through 165 or (resid 166...D3 - 298
441(chain D and (resid 3 through 165 or (resid 166...D3 - 298
451(chain D and (resid 3 through 165 or (resid 166...D3 - 298
461(chain D and (resid 3 through 165 or (resid 166...D3 - 298
471(chain D and (resid 3 through 165 or (resid 166...D3 - 298
481(chain D and (resid 3 through 165 or (resid 166...D3 - 298
491(chain D and (resid 3 through 165 or (resid 166...D3 - 298
4101(chain D and (resid 3 through 165 or (resid 166...D3 - 298
4111(chain D and (resid 3 through 165 or (resid 166...D3 - 298
4121(chain D and (resid 3 through 165 or (resid 166...D3 - 298
511(chain E and (resid 3 through 75 or (resid 76...E3 - 75
521(chain E and (resid 3 through 75 or (resid 76...E76
531(chain E and (resid 3 through 75 or (resid 76...E5 - 298
541(chain E and (resid 3 through 75 or (resid 76...E5 - 298
551(chain E and (resid 3 through 75 or (resid 76...E5 - 298
561(chain E and (resid 3 through 75 or (resid 76...E5 - 298
571(chain E and (resid 3 through 75 or (resid 76...E5 - 298
611(chain F and (resid 3 through 75 or (resid 76...F3 - 75
621(chain F and (resid 3 through 75 or (resid 76...F76
631(chain F and (resid 3 through 75 or (resid 76...F3 - 298
641(chain F and (resid 3 through 75 or (resid 76...F3 - 298
651(chain F and (resid 3 through 75 or (resid 76...F3 - 298
661(chain F and (resid 3 through 75 or (resid 76...F3 - 298
711(chain G and (resid 3 through 75 or (resid 76...G3 - 75
721(chain G and (resid 3 through 75 or (resid 76...G76
731(chain G and (resid 3 through 75 or (resid 76...G3 - 298
741(chain G and (resid 3 through 75 or (resid 76...G3 - 298
751(chain G and (resid 3 through 75 or (resid 76...G3 - 298
761(chain G and (resid 3 through 75 or (resid 76...G3 - 298
771(chain G and (resid 3 through 75 or (resid 76...G3 - 298
781(chain G and (resid 3 through 75 or (resid 76...G3 - 298
811(chain H and (resid 3 through 75 or (resid 76...H3 - 75
821(chain H and (resid 3 through 75 or (resid 76...H76
831(chain H and (resid 3 through 75 or (resid 76...H3 - 298
841(chain H and (resid 3 through 75 or (resid 76...H3 - 298
851(chain H and (resid 3 through 75 or (resid 76...H3 - 298
861(chain H and (resid 3 through 75 or (resid 76...H3 - 298
871(chain H and (resid 3 through 75 or (resid 76...H3 - 298
911(chain I and (resid 3 through 75 or (resid 76...I3 - 75
921(chain I and (resid 3 through 75 or (resid 76...I76
931(chain I and (resid 3 through 75 or (resid 76...I3 - 298
941(chain I and (resid 3 through 75 or (resid 76...I3 - 298
951(chain I and (resid 3 through 75 or (resid 76...I3 - 298
961(chain I and (resid 3 through 75 or (resid 76...I3 - 298
971(chain I and (resid 3 through 75 or (resid 76...I3 - 298
1011(chain J and (resid 3 through 75 or (resid 76...J3 - 75
1021(chain J and (resid 3 through 75 or (resid 76...J76
1031(chain J and (resid 3 through 75 or (resid 76...J3 - 298
1041(chain J and (resid 3 through 75 or (resid 76...J3 - 298
1051(chain J and (resid 3 through 75 or (resid 76...J3 - 298
1061(chain J and (resid 3 through 75 or (resid 76...J3 - 298
1071(chain J and (resid 3 through 75 or (resid 76...J3 - 298
1111(chain K and (resid 3 through 75 or (resid 76...K3 - 75
1121(chain K and (resid 3 through 75 or (resid 76...K76
1131(chain K and (resid 3 through 75 or (resid 76...K3 - 298
1141(chain K and (resid 3 through 75 or (resid 76...K3 - 298
1151(chain K and (resid 3 through 75 or (resid 76...K3 - 298
1161(chain K and (resid 3 through 75 or (resid 76...K3 - 298
1171(chain K and (resid 3 through 75 or (resid 76...K3 - 298
1211(chain L and (resid 3 through 75 or (resid 76...L3 - 75
1221(chain L and (resid 3 through 75 or (resid 76...L76
1231(chain L and (resid 3 through 75 or (resid 76...L3 - 298
1241(chain L and (resid 3 through 75 or (resid 76...L3 - 298
1251(chain L and (resid 3 through 75 or (resid 76...L3 - 298
1261(chain L and (resid 3 through 75 or (resid 76...L3 - 298
1271(chain L and (resid 3 through 75 or (resid 76...L3 - 298

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Components

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein
4-hydroxy-tetrahydrodipicolinate synthase / HTPA synthase


Mass: 34185.258 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 / NCTC 11168) (Campylobacter)
Strain: ATCC 700819 / NCTC 11168 / Gene: dapA, Cj0806 / Production host: Escherichia coli (E. coli)
References: UniProt: Q9PPB4, 4-hydroxy-tetrahydrodipicolinate synthase

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Non-polymers , 5 types, 572 molecules

#2: Chemical
ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C6H14O4 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H3O2 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2 / Feature type: SUBJECT OF INVESTIGATION
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 547 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.35 Å3/Da / Density % sol: 47.55 %
Crystal growTemperature: 288.15 K / Method: microbatch / pH: 7.4
Details: 0.3 M Magnesium acetate, 10 % PEG 8000, 0.1 M Sodium acetate (pH 7.4)

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.9795 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Nov 28, 2019
RadiationMonochromator: Double beam / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.42→49.15 Å / Num. obs: 141419 / % possible obs: 98.47 % / Redundancy: 17 % / CC1/2: 0.994 / Rmerge(I) obs: 0.06747 / Net I/σ(I): 8.81
Reflection shellResolution: 2.42→2.506 Å / Rmerge(I) obs: 0.4298 / Num. unique obs: 14082 / CC1/2: 0.836

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Processing

Software
NameVersionClassification
XSCALEdata scaling
PHENIX1.17.1_3660refinement
PDB_EXTRACT3.27data extraction
HKL-3000data reduction
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4LY8

4ly8


Resolution: 2.42→49.15 Å / SU ML: 0.39 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 32.22 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2678 7065 5 %
Rwork0.225 134207 -
obs0.2271 141272 98.48 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 132.57 Å2 / Biso mean: 55.0677 Å2 / Biso min: 20 Å2
Refinement stepCycle: final / Resolution: 2.42→49.15 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27256 0 163 547 27966
Biso mean--64.72 48.21 -
Num. residues----3550
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A10716X-RAY DIFFRACTION4.262TORSIONAL
12B10716X-RAY DIFFRACTION4.262TORSIONAL
13C10716X-RAY DIFFRACTION4.262TORSIONAL
14D10716X-RAY DIFFRACTION4.262TORSIONAL
15E10716X-RAY DIFFRACTION4.262TORSIONAL
16F10716X-RAY DIFFRACTION4.262TORSIONAL
17G10716X-RAY DIFFRACTION4.262TORSIONAL
18H10716X-RAY DIFFRACTION4.262TORSIONAL
19I10716X-RAY DIFFRACTION4.262TORSIONAL
110J10716X-RAY DIFFRACTION4.262TORSIONAL
111K10716X-RAY DIFFRACTION4.262TORSIONAL
112L10716X-RAY DIFFRACTION4.262TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.42-2.450.39192380.3599450498
2.45-2.480.38032280.339434898
2.48-2.510.38832360.3435449798
2.51-2.540.37792330.3505443098
2.54-2.570.39282340.3391442398
2.57-2.610.41082380.3452451098
2.61-2.640.41982290.3307433998
2.64-2.680.39742360.3276447198
2.68-2.730.35512350.3082445898
2.73-2.770.36132350.2858446498
2.77-2.820.36412320.2864441598
2.82-2.870.29732370.279450998
2.87-2.920.31882360.2702446999
2.92-2.980.35922370.2756450098
2.98-3.050.30582330.2668443798
3.05-3.120.27042340.2512443499
3.12-3.20.32892360.2476450298
3.2-3.280.3012340.2415444999
3.28-3.380.27572370.2328449399
3.38-3.490.27622380.2221453099
3.49-3.610.2572370.2184450099
3.61-3.760.26642330.2031442599
3.76-3.930.24512380.1981452699
3.93-4.140.25032380.1847450599
4.14-4.40.21282380.1782453599
4.4-4.740.20942360.1666447899
4.74-5.210.22122390.1856453499
5.21-5.960.22522390.201454699
5.96-7.510.21032380.1958451799
7.51-100.19562330.1943445996
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)
11.83240.64411.06292.98181.2944.12440.252-0.1531-0.21020.2245-0.09480.1020.5417-0.7674-0.05010.3667-0.0388-0.02830.38880.10720.4331-14.148-4.75836.693
21.3732-0.0738-0.23821.5587-0.42763.1072-0.0188-0.0918-0.0682-0.13030.08070.31440.5165-0.6643-0.15490.4713-0.050.01230.48360.06280.3674-14.376-8.13236.676
31.3678-0.10190.02812.64960.50151.3054-0.2392-0.13460.08570.15860.39350.81720.0692-0.7323-0.08070.3308-0.0152-0.01450.52230.08390.4702-19.214.25137.748
40.9348-0.12650.89110.6124-0.57460.9289-0.2168-0.246-0.04140.12090.06520.0372-0.10960.00930.11650.40620.00270.05480.44820.04670.3695-4.3627.40444.95
53.29221.09981.75392.0876-0.85612.028-0.0541-0.384-0.5311-0.0383-0.2056-0.27790.9461-0.23030.56410.2973-0.0008-0.00260.42070.0290.55067.062-7.66241.148
60.3363-0.91660.45421.8645-0.82251.67320.0064-0.24540.0815-0.2380.0591-0.11780.4255-0.1111-0.08430.5735-0.07740.00940.46140.01160.4239-7.003-9.00124.598
73.79730.4802-1.31132.6557-0.2883.8758-0.02530.2452-0.5326-0.46910.0124-0.4170.45530.52030.16440.48690.0643-0.00150.3547-0.04770.5682.203-15.75329.392
82.11530.90341.68312.25631.98812.70730.09560.0166-0.299-0.0155-0.08810.0330.1449-0.2443-0.01660.339-0.02930.0230.41490.15530.3935-17.226-31.667-14.795
92.0895-1.1872-0.0811.492-0.46322.6796-0.0657-0.012-0.14040.05080.1262-0.02580.1971-0.2838-0.1260.488-0.03320.05790.52380.08710.5882-18.318-34.814-14.73
102.8551-1.90681.85352.65360.64184.41270.28520.4317-0.012-0.08440.10030.7491-0.1168-0.5329-0.19220.44140.00280.15410.62840.11290.6135-25.665-28.034-13.892
110.77771.4189-0.18263.5942-1.57891.4851-0.30340.12030.15470.28580.61370.4303-0.1087-0.8865-0.30110.45830.03310.11480.59910.11020.5219-20.015-20.669-10.669
121.80390.1971.00562.7881-1.03371.6311-0.07170.00290.33230.09360.14440.2132-0.1178-0.2557-0.00470.42520.04280.0560.44760.02750.3996-9.006-14.741-13.889
130.0425-0.05080.66832.1605-0.26980.8379-0.1094-0.2359-0.13730.168-0.00770.00620.0140.10590.11310.4528-0.01260.06520.50090.0390.3737-1.053-26.667-6.914
143.57020.17571.68232.3172-0.17037.6603-0.3508-0.2928-0.50890.2577-0.2415-0.02170.66070.17670.49020.42930.02280.13410.46950.07480.64982.706-40.587-13.601
150.0678-0.18910.05792.8156-0.03730.13950.05420.5860.1707-0.17210.33990.15730.01060.2474-0.04220.5649-0.09130.01040.5630.00940.5909-10.09-38.212-26.205
160.8454-0.83020.88452.7612-1.99132.7225-0.41050.379-0.3812-0.51990.8296-0.0560.7399-0.5843-0.44290.4939-0.0892-0.07750.5030.08680.4757-16.323-37.023-29.351
172.2387-0.4367-0.43912.588-1.21283.94910.13980.0617-0.8906-0.2914-0.2924-0.21450.61660.10280.10530.4963-0.0162-0.04690.3592-0.02190.8149-6.003-46.635-24.448
181.2186-2.1523-0.67893.456-0.22391.41620.09450.1075-0.17260.2109-0.40490.35060.16790.22260.35350.49730.09960.08520.54720.12050.482533.157-22.004-48.666
191.51080.73770.19161.5744-1.16830.8344-0.19640.1309-0.1965-0.43080.0267-0.2530.49470.35130.17530.61920.05620.16280.58040.07630.479533.279-23.843-51.461
200.64831.22880.43191.83860.96472.4775-0.0494-0.19420.0154-0.0308-0.3439-0.4868-0.00150.85310.3150.40980.08570.05120.64920.16720.544740.44-17.213-43.908
211.41170.28040.31570.90070.49391.0774-0.1090.19550.0364-0.09870.0537-0.14830.04820.17940.07020.38150.00280.06350.40750.08750.412724.531-9.845-40.831
222.2122-0.2882-0.60493.249-1.43672.8551-0.2060.43450.22250.05540.3643-0.0944-0.2325-0.66-0.03650.3871-0.02780.0480.5149-0.00790.429512.238-17.661-54.379
230.10040.06310.27750.7418-1.34693.1434-0.20990.1339-0.1311-0.5333-0.2654-0.05530.6450.11380.24880.69410.07940.0770.4983-0.03480.463922.203-34.562-49.483
242.2109-0.61470.88551.00790.08062.9007-0.129-0.01990.0590.08990.04040.297-0.454-0.4772-0.02690.40760.03620.01660.36440.08420.3847-14.6171.068-36.709
250.4616-0.4893-0.75752.58470.10481.7697-0.29050.1046-0.10260.05280.2148-0.00190.0328-0.69180.08610.3901-0.0159-0.00280.55910.08660.5347-19.453-10.013-37.597
260.94960.3127-0.19460.0162-0.60121.1006-0.13110.1994-0.0406-0.23760.1483-0.0390.11860.0238-0.01750.4098-0.02390.00370.42180.06560.3938-4.858-13.574-44.52
270.7657-0.7592-0.14392.2978-0.29172.2328-0.14870.0027-0.02150.25060.1335-0.2931-0.26540.11420.03510.4302-0.0018-0.00460.37220.02350.4788-0.3284.603-32.001
281.3195-0.5046-0.20130.92970.69151.60410.05460.202-0.177-0.10020.0348-0.4829-0.08760.34930.01740.49190.02140.00170.46340.02580.6129-12.21936.541-17.201
292.4853-1.1243-0.18890.8034-1.83413.751-0.08410.14170.0331-0.2667-0.2385-0.8136-0.12270.74070.16090.5019-0.00430.01950.55320.07370.7067-7.23540.649-26.546
301.02740.55410.11261.9834-0.55471.269-0.09760.121-0.1943-0.34920.1176-0.23280.16880.05960.0350.47680.03990.0440.5006-0.04160.5286-23.70537.195-35.076
312.26281.69411.29742.1052-0.25712.70520.11180.0288-0.72040.03090.1047-0.66070.20530.2753-0.15630.45360.01450.01170.48740.02350.5971-26.70325.099-18.012
321.6882-0.37941.2012.7307-0.18371.7529-0.0335-0.3785-0.02860.40910.15220.1802-0.1284-0.4143-0.09160.46790.0364-0.02590.52560.06940.4582-23.30540.058-6.235
331.37751.0979-0.53462.94350.0911.33430.21-0.00080.08460.1733-0.3679-0.7419-0.29540.22190.08440.4018-0.041-0.10530.48930.10830.405833.43916.33748.591
340.95-0.60940.28631.3819-0.73920.5785-0.0318-0.12760.02580.3652-0.1371-0.463-0.28010.28810.14720.4786-0.1099-0.11320.39940.08640.399533.63618.05251.386
350.85860.4712-1.35991.7495-0.7062.74770.34680.53130.52090.049-0.59370.4362-0.37490.85490.06720.3814-0.1629-0.17840.83460.20060.672942.77316.74746.624
360.6799-0.67211.02771.60320.24743.7470.05150.3339-0.18830.0594-0.1176-0.2827-0.39620.8860.14840.3798-0.0254-0.02970.55740.1520.555139.4988.33442.139
370.75340.7940.29311.0609-0.60842.3744-0.07550.22-0.1586-0.06480.1018-0.1275-0.21410.36490.07790.4428-0.04570.00530.51060.05610.407432.2455.47932.086
383.1937-0.60480.95731.1842-1.00352.94880.34730.0690.4131-0.2458-0.3867-0.35760.2541-0.0260.10430.3511-0.01350.04070.37190.03340.518228.7325.78736.044
390.50490.8680.79311.54270.15091.255-0.1163-0.1221-0.0767-0.01850.0160.03230.01480.04540.07420.3654-0.0153-0.01230.36010.10420.340920.8933.10245.242
401.35491.4503-0.8721.1537-0.91712.5491-0.1421-0.1237-0.12110.2685-0.1622-0.015-0.3501-0.15870.21550.51040.0026-0.05680.42180.04290.426420.18721.60649.706
412.22190.9023-0.43842.4689-0.93553.5828-0.2674-0.0957-0.01180.3132-0.0932-0.0207-0.8868-1.09370.29520.66890.0449-0.0460.4142-0.18880.537117.04328.49754.482
422.6437-1.1576-1.59562.60861.48573.91870.13090.05160.17480.0717-0.15640.4423-0.3823-0.64970.12920.32850.009-0.01650.44770.14090.5282-17.06725.94614.775
432.49971.25760.02240.849-0.17252.8907-0.0740.32760.0019-0.38380.05560.16-0.1994-0.4438-0.10680.47510.0266-0.02350.48260.11880.5375-18.17729.11114.813
440.4731-1.17920.05932.2799-0.40950.2366-0.1183-0.1344-0.01040.01240.1627-0.0020.0282-0.3587-0.020.3568-0.0269-0.00890.50630.05390.4508-19.09415.85713.226
450.2721-0.33340.13031.6076-1.09123.03360.02960.11370.0332-0.1270.0032-0.03260.14660.0668-0.05150.3715-0.0108-0.01040.4420.06070.3817-2.83912.7019.089
461.1261-0.8671-0.28920.3267-0.89272.3425-0.06250.04640.340.11050.0843-0.1121-0.36740.0802-0.07850.4526-0.03520.01460.34260.05210.4968-5.5834.33418.426
472.6682-2.014-0.29551.59330.40642.2767-0.07660.4366-0.10250.0287-0.19490.0948-0.02620.40210.31340.3405-0.04650.03030.60680.09810.46135.76419.71210.716
481.5670.42681.23191.7745-0.461.13010.07850.06530.0459-0.1663-0.0919-0.1845-0.1330.36010.04560.4786-0.00330.09560.6070.11120.552636.79918.2197.793
493.3530.43230.70384.2263-0.13222.5936-0.04610.90690.76280.3879-0.3897-0.6428-0.94830.74420.29040.4146-0.1261-0.02330.68830.18880.663944.22422.34113.101
501.31980.4121-1.63321.55661.01052.7377-0.19540.12190.15810.1795-0.697-0.3367-0.9480.19010.54970.4953-0.0404-0.00360.57940.17250.608538.52828.79518.012
510.8397-0.2610.69030.63420.62461.6362-0.00260.2730.1782-0.08790.0086-0.1343-0.27520.07890.0370.4316-0.0777-0.00040.41110.13380.459922.56328.94116.448
523.6071-1.1170.63123.9131-1.24413.94350.17660.4136-0.088-0.6110.10280.23610.4529-0.4373-0.21030.5099-0.05930.06510.66930.00050.523615.65715.8622.665
530.40210.20790.56310.7688-0.95472.7081-0.01260.1483-0.1164-0.1388-0.130.00780.50660.06150.17420.50420.07270.0560.60120.01350.487529.1454.7278.54
541.87091.36340.20711.2438-0.19532.19820.1889-0.29960.1105-0.0803-0.4855-0.128-0.10660.41330.23930.37440.01770.01440.5040.14710.468135.685-25.453-10.743
551.8406-0.528-0.89881.2109-0.97331.9442-0.042-0.2887-0.24170.083-0.31-0.52520.40870.32340.39260.4374-0.009-0.02340.52150.10810.544736.682-23.989-7.938
562.65860.7726-2.07253.9474-0.71433.2015-0.0816-0.5345-0.97710.02-0.8392-0.74870.13360.5410.46520.46740.1664-0.04250.69390.12360.603744.019-27.955-13.187
570.9890.19910.29761.0857-0.09182.5965-0.0721-0.092-0.3957-0.0787-0.0623-0.50550.11390.25850.14930.50290.04380.0490.48170.13750.597133.244-35.272-22.916
581.0050.78840.30331.03180.00171.66720.0198-0.0794-0.13390.0034-0.0324-0.15820.1780.03120.01420.44790.05220.02960.44230.11130.50120.684-34.204-13.89
590.47290.27450.30192.6054-1.50642.4081-0.0276-0.12730.2637-0.09240.25360.64210.0662-0.30840.0790.51210.01460.05170.66680.02210.510515.546-23.69-1.75
600.735-0.1143-0.74111.6991-0.73892.77980.0414-0.1754-0.15590.3574-0.2754-0.1226-0.18650.10510.21690.4209-0.0464-0.04090.52030.05690.392731.992-11.281-12.478
611.9135-0.39020.55982.5253-1.30082.4341-0.2246-0.65190.22090.20980.18740.0361-0.5308-0.71350.17660.50750.0078-0.00710.6645-0.07320.578324.706-9.482-2.891
621.139-0.94650.3121.9721-0.77452.60680.24850.43-0.1357-0.0421-0.09420.4088-0.33010.465-0.16320.5139-0.0258-0.10170.3999-0.07690.624-61.64523.901-34.96
631.2343-0.8193-0.6991.9861-0.56911.31480.09420.01680.0493-0.4718-0.09730.36350.2068-0.2852-0.0340.607-0.0566-0.130.5505-0.10720.5815-61.89722.198-37.848
643.4151-3.03-1.27173.8789-0.06972.39930.3346-0.810.5131-0.35180.20190.36220.1268-0.2155-0.27560.5715-0.1127-0.12970.5979-0.03290.7835-70.4822.735-32.772
650.32810.4196-0.27623.4281.62352.55270.1838-0.31630.2276-0.6673-0.41060.964-0.5016-0.5558-0.0030.4374-0.0226-0.0750.51810.04430.7764-66.50924.764-23.856
661.971-0.42630.48960.96090.09830.6422-0.0761-0.1374-0.28730.0497-0.002-0.0380.17710.02570.06220.51-0.03650.00920.4508-0.00550.5228-51.89729.42-19.151
672.3501-0.6220.52631.4294-0.87921.30150.32220.1265-0.557-0.13820.0907-0.05330.17170.16-0.38990.54330.01830.04260.3998-0.04760.6191-47.10918.897-34.474
682.6616-1.3731.0313.4289-0.14472.70090.04690.3151-0.4231-0.45330.0426-0.18420.1840.2678-0.00420.5548-0.08320.09510.5538-0.04810.518-39.8122.159-37.728
692.7801-0.5413-0.1392.6579-0.19473.2392-0.58660.6614-0.5054-1.15610.58610.5549-0.77291.070.22150.8112-0.1089-0.13480.6596-0.1190.5778-54.91232.587-44.949
701.2517-0.4677-0.93792.6040.38171.19180.18090.73790.2253-0.6786-0.1398-0.3552-0.21440.11010.0350.6829-0.044-0.12770.6417-0.08750.3653-54.22531.105-49.019
712.5297-0.35470.04711.2923-1.12812.9092-0.0957-0.0680.17340.03350.01980.41620.0288-0.24550.07620.43260.03850.00660.4354-0.03690.5665-72.99856.744-18.01
723.078-1.69940.70881.31130.71362.833-0.1837-0.088-0.1673-0.06620.0570.8990.0009-0.63850.01230.4383-0.0041-0.05910.5248-0.01120.7081-74.53353.908-30.173
731.08430.66040.31091.79810.43851.2934-0.09960.07440.3164-0.26560.0940.2394-0.0729-0.05910.02870.48980.0293-0.04990.46410.06430.5503-60.19359.38-32.015
741.33031.0017-0.53062.7996-0.45931.2059-0.004-0.19130.10930.1299-0.0641-0.04490.10380.10740.07510.42880.04140.0310.5046-0.0740.502-57.76359.316-9.562
751.5404-1.4052-1.04220.92621.0062.606-0.04650.41840.1680.03650.0264-0.27720.58370.0375-0.07020.6377-0.05530.10520.52910.05810.7317-21.89870.422-34.95
761.7336-0.33860.76011.3578-0.67141.5365-0.10820.3760.3528-0.34450.0867-0.4144-0.17430.0589-0.01650.5797-0.08010.10240.42960.09730.4946-21.64572.193-37.806
772.4063-1.0397-0.7765.71310.28532.62060.18-0.03780.3505-0.05980.435-0.2616-0.20240.558-0.24190.5913-0.08260.08470.66160.00510.8185-13.05771.625-32.793
781.0572-0.20540.66294.1973-2.21413.25150.1997-0.13450.6763-0.3987-0.0702-0.75670.26540.48880.03310.4956-0.0220.03780.477-0.00950.7233-17.05869.771-24.003
790.65490.69630.15142.013-0.5890.7919-0.22160.04910.21820.09320.0491-0.2968-0.15390.17840.19280.5133-0.0457-0.01890.4623-0.0110.5804-25.59561.505-18.852
800.9473-0.62740.2071.2244-0.35083.7638-0.1289-0.28870.10980.30770.1338-0.0853-0.09230.06650.02310.512900.0020.4083-0.05120.6142-32.40766.816-15.864
812.94290.7471-0.15260.7446-0.57261.0052-0.0708-0.06630.0877-0.0403-0.05590.1209-0.12970.1450.11810.48550.0091-0.02960.30020.05460.5275-38.81372.036-27.83
821.4948-0.68760.13323.26140.25851.9401-0.33350.33790.142-0.22970.18910.5479-0.2224-0.04530.04740.5257-0.106-0.09880.62250.12570.4992-43.74372.309-37.672
832.51990.10520.10563.10150.06632.020.05170.5934-0.1107-0.5826-0.21580.0392-0.0007-0.28750.1550.74530.01310.0820.58290.04290.457-25.09560.963-45.861
841.3226-0.49470.30723.4830.94760.4480.00820.31070.0317-0.78820.4607-0.22790.17580.0351-0.27310.8656-0.05020.00860.85190.13850.5019-35.14265.925-50.914
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 3:23 )A3 - 23
2X-RAY DIFFRACTION2( CHAIN A AND RESID 24:55 )A24 - 55
3X-RAY DIFFRACTION3( CHAIN A AND RESID 56:115 )A56 - 115
4X-RAY DIFFRACTION4( CHAIN A AND RESID 116:229 )A116 - 229
5X-RAY DIFFRACTION5( CHAIN A AND RESID 230:248 )A230 - 248
6X-RAY DIFFRACTION6( CHAIN A AND RESID 249:279 )A249 - 279
7X-RAY DIFFRACTION7( CHAIN A AND RESID 280:298 )A280 - 298
8X-RAY DIFFRACTION8( CHAIN B AND RESID 3:23 )B3 - 23
9X-RAY DIFFRACTION9( CHAIN B AND RESID 24:55 )B24 - 55
10X-RAY DIFFRACTION10( CHAIN B AND RESID 56:70 )B56 - 70
11X-RAY DIFFRACTION11( CHAIN B AND RESID 71:99 )B71 - 99
12X-RAY DIFFRACTION12( CHAIN B AND RESID 100:148 )B100 - 148
13X-RAY DIFFRACTION13( CHAIN B AND RESID 149:229 )B149 - 229
14X-RAY DIFFRACTION14( CHAIN B AND RESID 230:248 )B230 - 248
15X-RAY DIFFRACTION15( CHAIN B AND RESID 249:262 )B249 - 262
16X-RAY DIFFRACTION16( CHAIN B AND RESID 263:279 )B263 - 279
17X-RAY DIFFRACTION17( CHAIN B AND RESID 280:298 )B280 - 298
18X-RAY DIFFRACTION18( CHAIN C AND RESID 3:23 )C3 - 23
19X-RAY DIFFRACTION19( CHAIN C AND RESID 24:55 )C24 - 55
20X-RAY DIFFRACTION20( CHAIN C AND RESID 56:98 )C56 - 98
21X-RAY DIFFRACTION21( CHAIN C AND RESID 99:226 )C99 - 226
22X-RAY DIFFRACTION22( CHAIN C AND RESID 227:248 )C227 - 248
23X-RAY DIFFRACTION23( CHAIN C AND RESID 249:298 )C249 - 298
24X-RAY DIFFRACTION24( CHAIN D AND RESID 3:55 )D3 - 55
25X-RAY DIFFRACTION25( CHAIN D AND RESID 56:115 )D56 - 115
26X-RAY DIFFRACTION26( CHAIN D AND RESID 116:226 )D116 - 226
27X-RAY DIFFRACTION27( CHAIN D AND RESID 227:298 )D227 - 298
28X-RAY DIFFRACTION28( CHAIN E AND RESID 5:55 )E5 - 55
29X-RAY DIFFRACTION29( CHAIN E AND RESID 56:99 )E56 - 99
30X-RAY DIFFRACTION30( CHAIN E AND RESID 100:200 )E100 - 200
31X-RAY DIFFRACTION31( CHAIN E AND RESID 201:248 )E201 - 248
32X-RAY DIFFRACTION32( CHAIN E AND RESID 249:298 )E249 - 298
33X-RAY DIFFRACTION33( CHAIN F AND RESID 3:23 )F3 - 23
34X-RAY DIFFRACTION34( CHAIN F AND RESID 24:55 )F24 - 55
35X-RAY DIFFRACTION35( CHAIN F AND RESID 56:69 )F56 - 69
36X-RAY DIFFRACTION36( CHAIN F AND RESID 70:98 )F70 - 98
37X-RAY DIFFRACTION37( CHAIN F AND RESID 99:127 )F99 - 127
38X-RAY DIFFRACTION38( CHAIN F AND RESID 128:148 )F128 - 148
39X-RAY DIFFRACTION39( CHAIN F AND RESID 149:226 )F149 - 226
40X-RAY DIFFRACTION40( CHAIN F AND RESID 227:279 )F227 - 279
41X-RAY DIFFRACTION41( CHAIN F AND RESID 280:298 )F280 - 298
42X-RAY DIFFRACTION42( CHAIN G AND RESID 3:23 )G3 - 23
43X-RAY DIFFRACTION43( CHAIN G AND RESID 24:55 )G24 - 55
44X-RAY DIFFRACTION44( CHAIN G AND RESID 56:115 )G56 - 115
45X-RAY DIFFRACTION45( CHAIN G AND RESID 116:200 )G116 - 200
46X-RAY DIFFRACTION46( CHAIN G AND RESID 201:298 )G201 - 298
47X-RAY DIFFRACTION47( CHAIN H AND RESID 3:23 )H3 - 23
48X-RAY DIFFRACTION48( CHAIN H AND RESID 24:55 )H24 - 55
49X-RAY DIFFRACTION49( CHAIN H AND RESID 56:70 )H56 - 70
50X-RAY DIFFRACTION50( CHAIN H AND RESID 71:99 )H71 - 99
51X-RAY DIFFRACTION51( CHAIN H AND RESID 100:229 )H100 - 229
52X-RAY DIFFRACTION52( CHAIN H AND RESID 230:248 )H230 - 248
53X-RAY DIFFRACTION53( CHAIN H AND RESID 249:298 )H249 - 298
54X-RAY DIFFRACTION54( CHAIN I AND RESID 3:23 )I3 - 23
55X-RAY DIFFRACTION55( CHAIN I AND RESID 24:55 )I24 - 55
56X-RAY DIFFRACTION56( CHAIN I AND RESID 56:70 )I56 - 70
57X-RAY DIFFRACTION57( CHAIN I AND RESID 71:129 )I71 - 129
58X-RAY DIFFRACTION58( CHAIN I AND RESID 130:226 )I130 - 226
59X-RAY DIFFRACTION59( CHAIN I AND RESID 227:248 )I227 - 248
60X-RAY DIFFRACTION60( CHAIN I AND RESID 249:279 )I249 - 279
61X-RAY DIFFRACTION61( CHAIN I AND RESID 280:298 )I280 - 298
62X-RAY DIFFRACTION62( CHAIN J AND RESID 3:23 )J3 - 23
63X-RAY DIFFRACTION63( CHAIN J AND RESID 24:55 )J24 - 55
64X-RAY DIFFRACTION64( CHAIN J AND RESID 56:70 )J56 - 70
65X-RAY DIFFRACTION65( CHAIN J AND RESID 71:99 )J71 - 99
66X-RAY DIFFRACTION66( CHAIN J AND RESID 100:200 )J100 - 200
67X-RAY DIFFRACTION67( CHAIN J AND RESID 201:226 )J201 - 226
68X-RAY DIFFRACTION68( CHAIN J AND RESID 227:248 )J227 - 248
69X-RAY DIFFRACTION69( CHAIN J AND RESID 249:262 )J249 - 262
70X-RAY DIFFRACTION70( CHAIN J AND RESID 263:298 )J263 - 298
71X-RAY DIFFRACTION71( CHAIN K AND RESID 3:70 )K3 - 70
72X-RAY DIFFRACTION72( CHAIN K AND RESID 71:98 )K71 - 98
73X-RAY DIFFRACTION73( CHAIN K AND RESID 99:226 )K99 - 226
74X-RAY DIFFRACTION74( CHAIN K AND RESID 227:298 )K227 - 298
75X-RAY DIFFRACTION75( CHAIN L AND RESID 3:23 )L3 - 23
76X-RAY DIFFRACTION76( CHAIN L AND RESID 24:55 )L24 - 55
77X-RAY DIFFRACTION77( CHAIN L AND RESID 56:70 )L56 - 70
78X-RAY DIFFRACTION78( CHAIN L AND RESID 71:99 )L71 - 99
79X-RAY DIFFRACTION79( CHAIN L AND RESID 100:148 )L100 - 148
80X-RAY DIFFRACTION80( CHAIN L AND RESID 149:171 )L149 - 171
81X-RAY DIFFRACTION81( CHAIN L AND RESID 172:226 )L172 - 226
82X-RAY DIFFRACTION82( CHAIN L AND RESID 227:248 )L227 - 248
83X-RAY DIFFRACTION83( CHAIN L AND RESID 249:279 )L249 - 279
84X-RAY DIFFRACTION84( CHAIN L AND RESID 280:298 )L280 - 298

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