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- PDB-7kuz: Dihydrodipicolinate synthase (DHDPS) from C.jejuni, H56N mutant w... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7kuz
TitleDihydrodipicolinate synthase (DHDPS) from C.jejuni, H56N mutant with pyruvate bound in the active site and L-lysine bound at the allosteric site
Components(4-hydroxy-tetrahydrodipicolinate ...) x 2
KeywordsLYASE / Campylobacter jejuni
Function / homology
Function and homology information


4-hydroxy-tetrahydrodipicolinate synthase / 4-hydroxy-tetrahydrodipicolinate synthase activity / 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 / LYSINE / DI(HYDROXYETHYL)ETHER / 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: 2.25 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: ALLOSTERIC SITE RESIDUE 'H56' CAPS THE INHIBITOR AT THE TIGHT DIMER INTERFACE FOR TRANSMITTING THE ALLOSTERIC INHIBITION SIGNALS IN Cj.DHDPS
Authors: Saran, S. / Skovpen, Y. / Yazdi, M.M. / Palmer, D.R.J. / Sanders, D.A.R.
History
DepositionNov 25, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 1, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_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
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
hetero molecules


Theoretical massNumber of molelcules
Total (without water)209,81270
Polymers204,8986
Non-polymers4,91464
Water20,0511113
1
A: 4-hydroxy-tetrahydrodipicolinate synthase
D: 4-hydroxy-tetrahydrodipicolinate synthase
E: 4-hydroxy-tetrahydrodipicolinate synthase
F: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)139,94848
Polymers136,5764
Non-polymers3,37344
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17190 Å2
ΔGint-70 kcal/mol
Surface area39890 Å2
MethodPISA
2
B: 4-hydroxy-tetrahydrodipicolinate synthase
C: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules

B: 4-hydroxy-tetrahydrodipicolinate synthase
C: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)139,72744
Polymers136,6454
Non-polymers3,08240
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_654-x+1,y,-z-1/21
Buried area17630 Å2
ΔGint-50 kcal/mol
Surface area41680 Å2
MethodPISA
Unit cell
Length a, b, c (Å)86.047, 227.328, 202.278
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number20
Space group name H-MC2221
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 3 or resid 5 through 20...
21(chain B and (resid 3 or resid 5 through 20...
31(chain C and (resid 3 or resid 5 through 20...
41(chain D and (resid 3 or resid 5 through 31...
51(chain E and (resid 3 or resid 5 through 20...
61(chain F and (resid 3 or resid 5 through 20...

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
11LYSLYSLYSLYS(chain A and (resid 3 or resid 5 through 20...AA315
12ILEILEGLYGLY(chain A and (resid 3 or resid 5 through 20...AA5 - 2017 - 32
13LYSLYSLYSLYS(chain A and (resid 3 or resid 5 through 20...AA2133
14LYSLYSPHEPHE(chain A and (resid 3 or resid 5 through 20...AA3 - 29815 - 310
15LYSLYSPHEPHE(chain A and (resid 3 or resid 5 through 20...AA3 - 29815 - 310
16LYSLYSPHEPHE(chain A and (resid 3 or resid 5 through 20...AA3 - 29815 - 310
17LYSLYSPHEPHE(chain A and (resid 3 or resid 5 through 20...AA3 - 29815 - 310
21LYSLYSLYSLYS(chain B and (resid 3 or resid 5 through 20...BB315
22ILEILEGLYGLY(chain B and (resid 3 or resid 5 through 20...BB5 - 2017 - 32
23LYSLYSLYSLYS(chain B and (resid 3 or resid 5 through 20...BB2133
24ASPASPPHEPHE(chain B and (resid 3 or resid 5 through 20...BB2 - 29814 - 310
25ASPASPPHEPHE(chain B and (resid 3 or resid 5 through 20...BB2 - 29814 - 310
26ASPASPPHEPHE(chain B and (resid 3 or resid 5 through 20...BB2 - 29814 - 310
27ASPASPPHEPHE(chain B and (resid 3 or resid 5 through 20...BB2 - 29814 - 310
31LYSLYSLYSLYS(chain C and (resid 3 or resid 5 through 20...CC315
32ILEILEGLYGLY(chain C and (resid 3 or resid 5 through 20...CC5 - 2017 - 32
33LYSLYSLYSLYS(chain C and (resid 3 or resid 5 through 20...CC2133
34HISHISPHEPHE(chain C and (resid 3 or resid 5 through 20...CC-7 - 2985 - 310
35HISHISPHEPHE(chain C and (resid 3 or resid 5 through 20...CC-7 - 2985 - 310
36HISHISPHEPHE(chain C and (resid 3 or resid 5 through 20...CC-7 - 2985 - 310
37HISHISPHEPHE(chain C and (resid 3 or resid 5 through 20...CC-7 - 2985 - 310
41LYSLYSLYSLYS(chain D and (resid 3 or resid 5 through 31...DD315
42ILEILEILEILE(chain D and (resid 3 or resid 5 through 31...DD5 - 3117 - 43
43LYSLYSLYSLYS(chain D and (resid 3 or resid 5 through 31...DD3244
44HISHISPHEPHE(chain D and (resid 3 or resid 5 through 31...DD-7 - 2985 - 310
45HISHISPHEPHE(chain D and (resid 3 or resid 5 through 31...DD-7 - 2985 - 310
46HISHISPHEPHE(chain D and (resid 3 or resid 5 through 31...DD-7 - 2985 - 310
47HISHISPHEPHE(chain D and (resid 3 or resid 5 through 31...DD-7 - 2985 - 310
51LYSLYSLYSLYS(chain E and (resid 3 or resid 5 through 20...EE315
52ILEILEGLYGLY(chain E and (resid 3 or resid 5 through 20...EE5 - 2017 - 32
53LYSLYSLYSLYS(chain E and (resid 3 or resid 5 through 20...EE2133
54LYSLYSPHEPHE(chain E and (resid 3 or resid 5 through 20...EE3 - 29815 - 310
55LYSLYSPHEPHE(chain E and (resid 3 or resid 5 through 20...EE3 - 29815 - 310
56LYSLYSPHEPHE(chain E and (resid 3 or resid 5 through 20...EE3 - 29815 - 310
57LYSLYSPHEPHE(chain E and (resid 3 or resid 5 through 20...EE3 - 29815 - 310
61LYSLYSLYSLYS(chain F and (resid 3 or resid 5 through 20...FF315
62ILEILEGLYGLY(chain F and (resid 3 or resid 5 through 20...FF5 - 2017 - 32
63LYSLYSLYSLYS(chain F and (resid 3 or resid 5 through 20...FF2133
64LYSLYSPHEPHE(chain F and (resid 3 or resid 5 through 20...FF3 - 29815 - 310
65LYSLYSPHEPHE(chain F and (resid 3 or resid 5 through 20...FF3 - 29815 - 310
66LYSLYSPHEPHE(chain F and (resid 3 or resid 5 through 20...FF3 - 29815 - 310
67LYSLYSPHEPHE(chain F and (resid 3 or resid 5 through 20...FF3 - 29815 - 310

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Components

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4-hydroxy-tetrahydrodipicolinate ... , 2 types, 6 molecules ABCDFE

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


Mass: 34161.215 Da / Num. of mol.: 5 / Mutation: H56N
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
#2: Protein 4-hydroxy-tetrahydrodipicolinate synthase / HTPA synthase


Mass: 34092.180 Da / Num. of mol.: 1 / Mutation: H56N
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 , 8 types, 1177 molecules

#3: Chemical
ChemComp-LYS / LYSINE


Type: L-peptide linking / Mass: 147.195 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C6H15N2O2 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C4H10O3 / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: C2H6O2 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C2H3O2 / Feature type: SUBJECT OF INVESTIGATION
#7: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#8: Chemical
ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C6H14O4 / Feature type: SUBJECT OF INVESTIGATION
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C3H8O3 / Feature type: SUBJECT OF INVESTIGATION
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1113 / 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: 2.41 Å3/Da / Density % sol: 49.04 %
Crystal growTemperature: 288.15 K / Method: microbatch / pH: 7.4
Details: 0.3 M Magnesium acetate, 12 % PEG 8000, 0.1 M Sodium acetate (pH 7.4), 60 mM L-lysine

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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: Jul 25, 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: 2.25→49.57 Å / Num. obs: 94079 / % possible obs: 99.91 % / Redundancy: 15 % / CC1/2: 0.99 / Net I/σ(I): 7.4
Reflection shellResolution: 2.25→2.33 Å / Rmerge(I) obs: 0.355 / Num. unique obs: 9313 / % possible all: 99.9

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Processing

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

4ly8


Resolution: 2.25→49.57 Å / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 20.98 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2183 4668 4.96 %
Rwork0.1775 89392 -
obs0.1796 94060 99.92 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 78.21 Å2 / Biso mean: 21.3366 Å2 / Biso min: 4.54 Å2
Refinement stepCycle: final / Resolution: 2.25→49.57 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13751 0 258 1113 15122
Biso mean--45.94 27.51 -
Num. residues----1803
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A5244X-RAY DIFFRACTION2.78TORSIONAL
12B5244X-RAY DIFFRACTION2.78TORSIONAL
13C5244X-RAY DIFFRACTION2.78TORSIONAL
14D5244X-RAY DIFFRACTION2.78TORSIONAL
15E5244X-RAY DIFFRACTION2.78TORSIONAL
16F5244X-RAY DIFFRACTION2.78TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30 / % reflection obs: 100 %

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all
2.25-2.280.28641550.241729333088
2.28-2.30.24521440.23329503094
2.3-2.330.2921710.22629603131
2.33-2.360.25271640.227929333097
2.36-2.390.28121580.214929573115
2.39-2.420.25321560.218928963052
2.42-2.460.26111620.214629943156
2.46-2.50.23561360.209529443080
2.5-2.530.29221740.211929963170
2.53-2.580.27751510.199929093060
2.58-2.620.27441480.191529573105
2.62-2.670.24891650.192529463111
2.67-2.720.25921420.187129753117
2.72-2.770.23651430.186830243167
2.77-2.830.2211420.190629203062
2.83-2.90.23911470.193129973144
2.9-2.970.24691630.196129613124
2.97-3.050.25931460.197629673113
3.05-3.140.23511520.182629633115
3.14-3.240.21941430.186930053148
3.24-3.360.23031720.18529743146
3.36-3.490.24221680.178229583126
3.5-3.650.1811640.164329753139
3.65-3.850.19621620.15329763138
3.85-4.090.16581440.141630303174
4.09-4.40.14321290.131930183147
4.4-4.850.16751670.13130053172
4.85-5.550.18071670.149830543221
5.55-6.980.19631560.16630433199
6.99-49.570.14791770.146131723349
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)
11.9989-0.50711.02161.722-1.0774.7067-0.0767-0.00270.0322-0.2641-0.01430.1648-0.0511-0.06230.08330.17160.0079-0.06220.08750.01430.16659.065-47.394-18.769
21.5551-0.8166-0.37482.5321-1.15031.6107-0.0075-0.0423-0.26080.0469-0.02730.18440.0055-0.13070.04490.073-0.01330.00620.1702-0.00020.10148.805-50.037-20.585
32.24450.25740.36322.09610.10354.1516-0.09790.19570.1186-0.20320.14270.4329-0.293-0.5509-0.02290.09520.02660.01050.20160.02440.15710.371-45.058-18.456
40.98120.86680.00221.5090.1250.864-0.0291-0.0586-0.05390.0397-0.02980.1124-0.0888-0.05970.05680.11340.03530.0210.15220.02270.11529.318-35.314-8.989
52.0421-0.38830.76921.68650.49531.3027-0.0126-0.0465-0.00010.0520.04080.13490.1146-0.07490.00870.12710.0001-0.00070.14960.020.103120.936-38.362-1.137
60.67690.15760.36890.9024-0.28051.6884-0.0052-0.0478-0.0723-0.00040.0227-0.1033-0.07430.0166-0.0120.07780.0040.02130.12920.00550.142924.994-51.773-16.185
70.9371-0.57490.17962.71470.46240.63430.2370.0667-0.0312-0.3728-0.09080.0594-0.0230.0798-0.10560.1408-0.0389-0.01040.1428-0.00880.108220.066-49.776-32.187
81.68050.2785-0.26531.8467-0.14581.44050.0481-0.11060.2174-0.15380.0292-0.0844-0.12820.1051-0.05550.1286-0.0228-0.00160.17650.00660.131663.669-78.84-27.225
91.5132-0.3201-1.49740.8056-0.16642.8843-0.0825-0.05090.02780.0271-0.02980.0472-0.07310.10340.0880.1209-0.0226-0.01530.1265-0.0010.127764.382-74.969-26.402
103.0094-0.2077-0.58174.12041.02714.50380.2978-0.1270.0099-0.023-0.1253-0.5462-0.11730.5066-0.18630.07280-0.01430.14410.02480.170672.608-80.269-27.584
110.44090.29460.02651.06790.62870.98330.0324-0.0975-0.02570.09360.0162-0.0750.06010.0271-0.05720.12570.0185-0.00640.14210.02260.128863.058-92.003-33.667
120.3488-0.3832-0.15990.88810.61440.5444-0.0074-0.0243-0.10290.03480.02640.0290.02120.0046-0.0030.136-0.0044-0.00250.17830.00250.141948.921-90.597-28.871
132.8780.9245-0.78382.6766-1.07472.6872-0.0211-0.23740.20560.1301-0.03580.1303-0.0409-0.25360.03410.10740.0224-0.01880.1572-0.04450.125244.008-75.486-22.653
140.9437-0.795-1.3121.37510.70492.03640.0268-0.0857-0.0134-0.12060.0127-0.0668-0.21620.1043-0.07590.1486-0.00370.00040.1796-0.02720.130460.434-66.604-37.123
153.1773-0.25881.32992.3798-0.25223.5028-0.1125-0.10710.3931-0.0444-0.0807-0.0429-0.0777-0.12370.16640.16280.0355-0.01790.0952-0.03810.185250.793-61.291-31.193
160.5195-0.3438-0.14571.42280.2170.9827-0.04660.0730.00490.00010.0489-0.14930.02230.15520.00550.096-0.01210.01020.18110.01230.127271.189-85.379-58.734
170.05740.36190.00262.06320.20840.7409-0.0620.0814-0.0173-0.08990.0506-0.034-0.0474-0.06180.03910.1130.00790.01960.15030.00320.114958.135-80.07-67.14
183.17120.5884-0.57152.0299-1.18833.73420.00090.339-0.1717-0.15350.04150.0389-0.01290.0048-0.0070.12590.0188-0.00360.1435-0.05030.119756.52-95.285-74.712
191.0472-0.01230.52841.32510.60532.7694-0.0812-0.0599-0.1125-0.00680.04350.04280.1632-0.00250.00450.14160.01110.01590.1159-0.00760.137861.868-106.243-58.361
201.47290.4803-0.29062.54290.12061.43930.0741-0.0706-0.08820.2874-0.0958-0.2480.05960.0531-0.03890.10160.0566-0.0270.14680.04760.128157.583-36.8211.201
211.37510.0463-0.61632.1126-0.41911.6581-0.0015-0.15960.0536-0.0106-0.0281-0.08420.02270.15190.03590.13020.0017-0.03050.17520.00990.142360.965-35.9842.815
220.20960.11910.00181.0888-1.09012.3232-0.03190.0501-0.1047-0.03990.2138-0.10040.0324-0.1354-0.17510.08510.01090.00720.1088-0.00020.184763.709-39.756-8.678
231.07750.01771.1721.282-0.31341.9003-0.01510.0113-0.1666-0.17810.0896-0.04940.0833-0.0447-0.02870.0981-0.01020.04410.15220.0060.121556.913-37.913-18.362
241.2994-1.1875-0.47883.45870.24131.3608-0.1541-0.1884-0.1470.21550.15090.17710.0060.08040.01690.1451-0.00360.00540.16360.00620.153851.371-38.555-14.086
252.1179-0.0638-0.89182.27011.28682.9366-0.0199-0.0015-0.02110.00970.0969-0.1468-0.01460.0389-0.03790.1492-0.0120.00550.10070.02590.14749.477-45.864-17.128
260.0215-0.04150.11740.3398-0.03720.6925-0.0137-0.0153-0.0125-0.00960.02630.0043-0.0315-0.08470.01870.10450.01580.01080.19160.01110.1642.416-45.656-6.83
272.1044-0.30310.13143.54790.0041.0775-0.0476-0.2465-0.20850.0330.09490.185-0.0768-0.0581-0.03830.10190.01690.01950.17430.01880.119739.312-44.5955.438
281.18610.4116-1.39091.6829-0.93191.92480.0073-0.16030.12290.29140.0383-0.1113-0.04490.0205-0.04080.17160.0058-0.03370.1595-0.0190.134850.569-24.1026.041
292.2576-0.76290.30584.0019-1.69591.789-0.2094-0.41840.03780.8170.31630.0398-0.2241-0.112-0.07290.19560.01620.0180.24150.0170.089141.721-28.93613.277
302.6276-1.3785-0.46192.38430.49091.40620.07380.0162-0.0616-0.3418-0.1606-0.17910.04160.0913-0.00340.1851-0.03490.02040.12640.07390.158260.507-13.758-28.416
310.7804-1.13660.85962.9818-0.95341.05690.04630.03630.1223-0.1932-0.0799-0.22620.0061-0.00640.08060.15740.00940.0190.18840.03520.197961.581-14.073-31.404
320.65490.0451-0.40230.7273-0.1291.1233-0.024-0.03250.03530.060.0097-0.119-0.07250.07410.00590.1382-0.0153-0.0380.1620.02260.165458.083-12.036-15.702
330.5179-0.2486-0.35910.6194-0.05451.7481-0.08060.03310.03910.01230.00510.1101-0.1529-0.17060.08460.1376-0.0058-0.0170.10650.01870.15243.631-6.49-20.796
341.9545-0.22890.10633.3991-0.22230.59970.04580.19160.1407-0.1327-0.08950.0833-0.03160.00330.04280.1328-0.0198-0.00960.19260.02560.117342.907-8.101-37.698
350.4992-0.45880.97272.3083-1.0842.84270.0075-0.0689-0.0566-0.2263-0.0416-0.15350.32230.13940.05370.14230.01820.02850.15070.0050.168156.635-26.864-34.777
363.25470.6124-0.9032.6087-2.34082.57390.09190.26660.1201-0.74230.13220.24430.5218-0.0679-0.10460.28620.0109-0.00990.16610.00720.126649.467-23.434-44.391
372.28550.6705-0.99141.927-0.09433.1420.194-0.1830.05480.2474-0.02540.1973-0.27730.1638-0.19730.15190.0605-0.02540.11560.03710.15487.109-10.005-23.243
381.12921.4128-0.22782.5667-0.99451.76040.00990.03680.01250.04070.05170.072-0.0561-0.1112-0.08810.140.0192-0.00690.19040.00730.16336.008-7.3-21.596
393.15910.6047-0.63284.0439-0.873.8895-0.25110.4036-0.1774-0.29390.44610.50330.2778-0.4752-0.2150.1217-0.0168-0.00330.21790.02650.1939-0.783-13.277-25.812
401.4787-0.359-0.05752.52890.36161.13050.06620.1333-0.0886-0.09020.0020.0521-0.1214-0.0748-0.07510.1309-0.0063-0.01520.18960.04280.09854.71-17.585-32.201
411.3329-0.1185-0.6661.28740.25720.6511-0.02920.10610.0186-0.1157-0.04640.10550.0411-0.0190.07490.1524-0.0125-0.03270.16230.02160.124417.174-22.412-33.981
420.922-0.3267-0.4851.43210.26550.6835-0.0560.06980.09430.0730.1004-0.08080.247-0.0443-0.04430.1642-0.0109-0.01570.16670.00530.129825.433-9.787-30.576
431.88940.12290.13441.5393-1.57842.56450.05110.08490.09180.04050.0221-0.03550.0548-0.0518-0.06140.19030.0368-0.04440.1431-0.01540.151125.1970.441-23.099
440.13880.5805-0.08292.3891-0.40440.97670.0823-0.0110.0780.09160.03380.2708-0.1822-0.1058-0.08240.1980.03140.04630.14360.03750.207910.807-11.346-8.688
452.4321-0.07550.32333.5577-1.19371.4527-0.046-0.1650.1730.30470.1922-0.0865-0.5132-0.1187-0.12830.32090.02580.03280.1532-0.02650.151117.875-1.391-7.194
460.2067-0.0167-0.09450.35450.28210.3903-0.0331-0.05850.00650.06740.079-0.0628-0.03990.1061-0.03290.1206-0.02810.01280.15040.11440.053745.539-46.381-26.287
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 56:70 )A56 - 70
4X-RAY DIFFRACTION4( CHAIN A AND RESID 71:148 )A71 - 148
5X-RAY DIFFRACTION5( CHAIN A AND RESID 149:191 )A149 - 191
6X-RAY DIFFRACTION6( CHAIN A AND RESID 192:262 )A192 - 262
7X-RAY DIFFRACTION7( CHAIN A AND RESID 263:298 )A263 - 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 71:148 )B71 - 148
12X-RAY DIFFRACTION12( CHAIN B AND RESID 149:214 )B149 - 214
13X-RAY DIFFRACTION13( CHAIN B AND RESID 215:248 )B215 - 248
14X-RAY DIFFRACTION14( CHAIN B AND RESID 249:279 )B249 - 279
15X-RAY DIFFRACTION15( CHAIN B AND RESID 280:298 )B280 - 298
16X-RAY DIFFRACTION16( CHAIN C AND RESID 1:148 )C1 - 148
17X-RAY DIFFRACTION17( CHAIN C AND RESID 149:214 )C149 - 214
18X-RAY DIFFRACTION18( CHAIN C AND RESID 215:248 )C215 - 248
19X-RAY DIFFRACTION19( CHAIN C AND RESID 249:298 )C249 - 298
20X-RAY DIFFRACTION20( CHAIN D AND RESID 3:23 )D3 - 23
21X-RAY DIFFRACTION21( CHAIN D AND RESID 24:70 )D24 - 70
22X-RAY DIFFRACTION22( CHAIN D AND RESID 71:98 )D71 - 98
23X-RAY DIFFRACTION23( CHAIN D AND RESID 99:129 )D99 - 129
24X-RAY DIFFRACTION24( CHAIN D AND RESID 130:148 )D130 - 148
25X-RAY DIFFRACTION25( CHAIN D AND RESID 149:171 )D149 - 171
26X-RAY DIFFRACTION26( CHAIN D AND RESID 172:214 )D172 - 214
27X-RAY DIFFRACTION27( CHAIN D AND RESID 215:248 )D215 - 248
28X-RAY DIFFRACTION28( CHAIN D AND RESID 249:279 )D249 - 279
29X-RAY DIFFRACTION29( CHAIN D AND RESID 280:298 )D280 - 298
30X-RAY DIFFRACTION30( CHAIN E AND RESID 3:23 )E3 - 23
31X-RAY DIFFRACTION31( CHAIN E AND RESID 24:55 )E24 - 55
32X-RAY DIFFRACTION32( CHAIN E AND RESID 56:148 )E56 - 148
33X-RAY DIFFRACTION33( CHAIN E AND RESID 149:214 )E149 - 214
34X-RAY DIFFRACTION34( CHAIN E AND RESID 215:248 )E215 - 248
35X-RAY DIFFRACTION35( CHAIN E AND RESID 249:279 )E249 - 279
36X-RAY DIFFRACTION36( CHAIN E AND RESID 280:298 )E280 - 298
37X-RAY DIFFRACTION37( CHAIN F AND RESID 3:23 )F3 - 23
38X-RAY DIFFRACTION38( CHAIN F AND RESID 24:55 )F24 - 55
39X-RAY DIFFRACTION39( CHAIN F AND RESID 56:70 )F56 - 70
40X-RAY DIFFRACTION40( CHAIN F AND RESID 71:98 )F71 - 98
41X-RAY DIFFRACTION41( CHAIN F AND RESID 99:171 )F99 - 171
42X-RAY DIFFRACTION42( CHAIN F AND RESID 172:214 )F172 - 214
43X-RAY DIFFRACTION43( CHAIN F AND RESID 215:248 )F215 - 248
44X-RAY DIFFRACTION44( CHAIN F AND RESID 249:279 )F249 - 279
45X-RAY DIFFRACTION45( CHAIN F AND RESID 280:298 )F280 - 298
46X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:302 ) OR ( CHAIN E AND RESID 301:301 ) OR ( CHAIN D AND RESID 301:301 ) OR ( CHAIN F AND RESID 301:301 )A301
47X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:302 ) OR ( CHAIN E AND RESID 301:301 ) OR ( CHAIN D AND RESID 301:301 ) OR ( CHAIN F AND RESID 301:301 )B301 - 302
48X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:302 ) OR ( CHAIN E AND RESID 301:301 ) OR ( CHAIN D AND RESID 301:301 ) OR ( CHAIN F AND RESID 301:301 )E301
49X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:302 ) OR ( CHAIN E AND RESID 301:301 ) OR ( CHAIN D AND RESID 301:301 ) OR ( CHAIN F AND RESID 301:301 )D301
50X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:302 ) OR ( CHAIN E AND RESID 301:301 ) OR ( CHAIN D AND RESID 301:301 ) OR ( CHAIN F AND RESID 301:301 )F301

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