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- PDB-7kz2: Dihydrodipicolinate synthase (DHDPS) from C.jejuni, Y110F mutant ... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7kz2
TitleDihydrodipicolinate synthase (DHDPS) from C.jejuni, Y110F mutant with pyruvate bound in the active site and L-lysine bound at the allosteric site in C2221 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 / 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: 1.9 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 9, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 15, 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

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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)209,69456
Polymers205,0166
Non-polymers4,67850
Water19,7981099
1
A: 4-hydroxy-tetrahydrodipicolinate synthase
D: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)70,06020
Polymers68,3392
Non-polymers1,72218
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5600 Å2
ΔGint-3 kcal/mol
Surface area22620 Å2
MethodPISA
2
B: 4-hydroxy-tetrahydrodipicolinate synthase
C: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,94222
Polymers68,3392
Non-polymers1,60420
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5810 Å2
ΔGint-7 kcal/mol
Surface area21970 Å2
MethodPISA
3
E: 4-hydroxy-tetrahydrodipicolinate synthase
F: 4-hydroxy-tetrahydrodipicolinate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,69114
Polymers68,3392
Non-polymers1,35312
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5430 Å2
ΔGint-0 kcal/mol
Surface area21970 Å2
MethodPISA
Unit cell
Length a, b, c (Å)85.580, 231.800, 200.620
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 through 290 or (resid 291...
21(chain B and (resid 3 through 290 or (resid 291...
31(chain C and (resid 3 through 290 or (resid 291...
41chain D
51(chain E and (resid 3 through 290 or (resid 291...
61(chain F and (resid 3 through 290 or (resid 291...

NCS domain segments:

Ens-ID: 1 / Beg auth comp-ID: LYS / Beg label comp-ID: LYS

Dom-IDComponent-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METMET(chain A and (resid 3 through 290 or (resid 291...AA3 - 29015 - 302
12LYSLYS(chain A and (resid 3 through 290 or (resid 291...AA291303
13PHEPHE(chain A and (resid 3 through 290 or (resid 291...AA3 - 29815 - 310
14PHEPHE(chain A and (resid 3 through 290 or (resid 291...AA3 - 29815 - 310
15PHEPHE(chain A and (resid 3 through 290 or (resid 291...AA3 - 29815 - 310
16PHEPHE(chain A and (resid 3 through 290 or (resid 291...AA3 - 29815 - 310
17PHEPHE(chain A and (resid 3 through 290 or (resid 291...AA3 - 29815 - 310
18PHEPHE(chain A and (resid 3 through 290 or (resid 291...AA3 - 29815 - 310
19PHEPHE(chain A and (resid 3 through 290 or (resid 291...AA3 - 29815 - 310
21METMET(chain B and (resid 3 through 290 or (resid 291...BB3 - 29015 - 302
22LYSLYS(chain B and (resid 3 through 290 or (resid 291...BB291303
23PHEPHE(chain B and (resid 3 through 290 or (resid 291...BB3 - 29815 - 310
24PHEPHE(chain B and (resid 3 through 290 or (resid 291...BB3 - 29815 - 310
25PHEPHE(chain B and (resid 3 through 290 or (resid 291...BB3 - 29815 - 310
26PHEPHE(chain B and (resid 3 through 290 or (resid 291...BB3 - 29815 - 310
27PHEPHE(chain B and (resid 3 through 290 or (resid 291...BB3 - 29815 - 310
28PHEPHE(chain B and (resid 3 through 290 or (resid 291...BB3 - 29815 - 310
29PHEPHE(chain B and (resid 3 through 290 or (resid 291...BB3 - 29815 - 310
31METMET(chain C and (resid 3 through 290 or (resid 291...CC3 - 29015 - 302
32LYSLYS(chain C and (resid 3 through 290 or (resid 291...CC291303
33PHEPHE(chain C and (resid 3 through 290 or (resid 291...CC3 - 29815 - 310
34PHEPHE(chain C and (resid 3 through 290 or (resid 291...CC3 - 29815 - 310
35PHEPHE(chain C and (resid 3 through 290 or (resid 291...CC3 - 29815 - 310
36PHEPHE(chain C and (resid 3 through 290 or (resid 291...CC3 - 29815 - 310
37PHEPHE(chain C and (resid 3 through 290 or (resid 291...CC3 - 29815 - 310
38PHEPHE(chain C and (resid 3 through 290 or (resid 291...CC3 - 29815 - 310
39PHEPHE(chain C and (resid 3 through 290 or (resid 291...CC3 - 29815 - 310
41PHEPHEchain DDD3 - 29815 - 310
51METMET(chain E and (resid 3 through 290 or (resid 291...EE3 - 29015 - 302
52LYSLYS(chain E and (resid 3 through 290 or (resid 291...EE291303
53PHEPHE(chain E and (resid 3 through 290 or (resid 291...EE3 - 29815 - 310
54PHEPHE(chain E and (resid 3 through 290 or (resid 291...EE3 - 29815 - 310
55PHEPHE(chain E and (resid 3 through 290 or (resid 291...EE3 - 29815 - 310
56PHEPHE(chain E and (resid 3 through 290 or (resid 291...EE3 - 29815 - 310
57PHEPHE(chain E and (resid 3 through 290 or (resid 291...EE3 - 29815 - 310
58PHEPHE(chain E and (resid 3 through 290 or (resid 291...EE3 - 29815 - 310
59PHEPHE(chain E and (resid 3 through 290 or (resid 291...EE3 - 29815 - 310
61METMET(chain F and (resid 3 through 290 or (resid 291...FF3 - 29015 - 302
62LYSLYS(chain F and (resid 3 through 290 or (resid 291...FF291303
63PHEPHE(chain F and (resid 3 through 290 or (resid 291...FF3 - 29815 - 310
64PHEPHE(chain F and (resid 3 through 290 or (resid 291...FF3 - 29815 - 310
65PHEPHE(chain F and (resid 3 through 290 or (resid 291...FF3 - 29815 - 310
66PHEPHE(chain F and (resid 3 through 290 or (resid 291...FF3 - 29815 - 310
67PHEPHE(chain F and (resid 3 through 290 or (resid 291...FF3 - 29815 - 310
68PHEPHE(chain F and (resid 3 through 290 or (resid 291...FF3 - 29815 - 310
69PHEPHE(chain F and (resid 3 through 290 or (resid 291...FF3 - 29815 - 310

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Components

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Protein , 1 types, 6 molecules ABCDEF

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


Mass: 34169.258 Da / Num. of mol.: 6 / Mutation: Y110F
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 , 7 types, 1149 molecules

#2: Chemical
ChemComp-LYS / LYSINE


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


Mass: 106.120 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C4H10O3
#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H3O2
#6: Chemical
ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C6H14O4
#7: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1099 / 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: 2.43 Å3/Da / Density % sol: 49.31 %
Crystal growTemperature: 288.15 K / Method: microbatch / pH: 7.4
Details: 0.3 M Magnesium acetate, 10 % PEG8000, 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: Dec 12, 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: 1.9→46.03 Å / Num. obs: 156294 / % possible obs: 99.9 % / Redundancy: 15 % / CC1/2: 0.997 / CC star: 0.999 / Rmerge(I) obs: 0.06741 / Net I/σ(I): 8.43
Reflection shellResolution: 1.9→1.968 Å / Rmerge(I) obs: 1.078 / Num. unique obs: 15421 / CC1/2: 0.273 / CC star: 0.655 / % possible all: 99.59

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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: 1.9→46.03 Å / SU ML: 0.26 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 22.37 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2177 7814 5 %
Rwork0.186 148416 -
obs0.1875 156230 99.91 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 89.67 Å2 / Biso mean: 33.6192 Å2 / Biso min: 12.36 Å2
Refinement stepCycle: final / Resolution: 1.9→46.03 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13641 0 248 1099 14988
Biso mean--20.12 41.61 -
Num. residues----1782
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A5358X-RAY DIFFRACTION4.026TORSIONAL
12B5358X-RAY DIFFRACTION4.026TORSIONAL
13C5358X-RAY DIFFRACTION4.026TORSIONAL
14D5358X-RAY DIFFRACTION4.026TORSIONAL
15E5358X-RAY DIFFRACTION4.026TORSIONAL
16F5358X-RAY DIFFRACTION4.026TORSIONAL
LS refinement shell

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

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
1.9-1.920.36922530.3447479199
1.92-1.940.36012600.33864934100
1.94-1.970.3382570.31354870100
1.97-1.990.3252600.30454937100
1.99-2.020.31722560.28554870100
2.02-2.050.32590.27154925100
2.05-2.080.29992590.26214915100
2.08-2.110.28122580.2544908100
2.11-2.140.28392610.23834957100
2.14-2.170.25472580.22764897100
2.17-2.210.28592580.21934900100
2.21-2.250.25192620.21954977100
2.25-2.30.26192570.21324878100
2.3-2.340.24562580.20714916100
2.34-2.390.22162600.20024943100
2.39-2.450.24462600.19754931100
2.45-2.510.2292600.18484939100
2.51-2.580.21622590.1794928100
2.58-2.650.21032590.17584917100
2.65-2.740.22762620.17674981100
2.74-2.840.19642600.17694928100
2.84-2.950.22092620.17774976100
2.95-3.090.2292600.1784948100
3.09-3.250.20322620.1744970100
3.25-3.450.20142610.16774966100
3.45-3.720.17672620.16274971100
3.72-4.090.19372630.15425012100
4.09-4.680.16232640.14595016100
4.68-5.90.18752680.16645077100
5.9-100.1942760.16525238100
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)
12.3286-0.0185-1.27152.43210.14383.27740.226-0.17790.0230.39780.02080.2514-0.3806-0.1388-0.27640.2430.05570.0210.26320.06090.3542-76.157-67.21418.583
21.59811.23250.05522.9812-1.47492.1132-0.111-0.13690.19010.0480.12520.4145-0.1133-0.182-0.05740.29830.06460.01170.30550.07330.3217-76.468-64.54220.447
31.06790.20220.1963.61620.74790.9778-0.0204-0.02970.01750.00840.04760.5087-0.0356-0.37820.06840.21020.0420.0110.32790.08460.3489-83.007-72.19413.573
40.31510.0638-0.3741.11230.01710.4069-0.05990.04830.043-0.04450.06730.10940.0315-0.02090.00920.22910.0153-0.02020.24130.05590.2623-67.57-76.5815.962
52.23890.42480.2241.6137-0.70453.1130.0220.09540.28860.02430.0572-0.076-0.20450.1377-0.05760.22580.0075-0.0010.20130.00340.3011-57.683-59.46213.375
61.56660.1925-0.08910.6665-0.33440.3282-0.0495-0.27830.1050.57160.0968-0.1758-0.2943-0.0252-0.06230.35690.02990.01450.31710.01270.2683-65.381-65.95431.275
71.8705-1.1203-0.91694.3110.97412.90830.10090.13180.1054-0.4420.0007-0.6472-0.02540.1075-0.12590.1636-0.03310.03670.31910.07450.3247-27.776-78.317-1.321
81.2371-0.61480.85022.8959-0.8851.5708-0.01430.2337-0.0099-0.1875-0.0045-0.1619-0.01810.19970.05520.2323-0.03420.03040.27710.06990.3312-27.45-78.532-4.631
90.06980.24150.0981.4906-0.59963.04240.0506-0.0680.0773-0.0496-0.0256-0.30660.0480.22060.05920.1727-0.01320.00210.31590.07060.4149-20.863-76.4415.37
101.232-0.5254-0.2961.6843-0.32951.4908-0.1231-0.08250.15460.1110.0481-0.1142-0.05940.10720.0830.2187-0.0026-0.04060.24140.0290.2892-30.681-76.52416.595
110.3851-0.30550.41020.77350.25941.9188-0.0974-0.02290.12550.14050.0706-0.05640.0089-0.02470.01370.2451-0.0126-0.02030.24460.03650.298-40.474-69.0410.454
121.2610.0501-0.02043.7535-0.28421.2037-0.03410.12390.1211-0.36080.08910.1520.0048-0.0848-0.06370.2177-0.01010.00690.27270.0550.2659-46.304-70.123-5.439
130.9037-0.42591.10212.3048-0.59091.71420.08760.0117-0.23-0.2598-0.0798-0.1790.30.0293-0.03850.30370.00830.03060.25690.00360.27-34.901-90.571-5.973
142.18240.9306-0.58635.68-1.79551.8695-0.22150.47380.01-0.91980.20340.14760.2618-0.2382-0.06120.3810.0023-0.03820.39510.010.2954-43.802-85.893-13.143
151.01020.371-0.04731.95650.14061.04940.0494-0.07250.0050.1639-0.0612-0.2019-0.01420.1093-0.03040.25910.0261-0.0330.32160.0770.3029-24.556-100.70330.245
162.3228-0.20780.40276.0605-2.41913.1982-0.0917-0.1925-0.1061-0.10940.033-0.74260.10190.07820.0070.24950.04010.00140.31980.01630.3988-17.44-101.27324.011
170.6567-0.42531.05951.6629-1.39912.9662-0.00460.0783-0.06760.105-0.0071-0.16480.04880.28760.06360.2530.04330.00810.27940.04270.351-22.934-104.86517.728
181.01770.3163-0.37141.4556-0.22470.923-0.0909-0.0029-0.0951-0.13910.06610.00810.16090.0020.02850.2860.01060.00040.24920.03150.269-37.535-105.22713.778
191.29970.19530.3031.0114-0.0110.56830.0911-0.2187-0.21870.06-0.0815-0.05670.085-0.0214-0.02770.26620.0230.00010.27740.0690.2637-40.435-108.19833.392
202.76171.3861-0.17165.7232-0.06661.45610.0796-0.3314-0.1210.2795-0.05430.14370.2032-0.07290.16470.27970.0413-0.00230.34560.06090.2434-45.147-102.12437.893
210.21180.6469-0.2082.0216-1.17341.7033-0.0795-0.1247-0.02840.3222-0.0865-0.2023-0.19490.12240.20870.3466-0.031-0.05320.37110.04220.3032-29.062-87.62734.584
222.6841-0.82590.10424.3896-0.91122.5136-0.0764-0.48120.0711.07970.08750.034-0.6016-0.0524-0.05730.45890.00520.00160.42850.00980.2595-36.278-91.14643.997
232.26060.23761.22772.0758-0.2833.07390.0334-0.1546-0.1495-0.12480.26420.2634-0.055-0.3759-0.27020.23580.00690.04010.32820.09390.3258-78.234-104.49822.761
241.4946-1.1147-0.31572.6954-0.70371.89770.04470.1473-0.0956-0.00450.04530.3180.1362-0.265-0.00290.29-0.0448-0.02810.36320.08760.3805-79.316-107.18621.122
251.20610.82410.07942.41070.6211.284-0.0308-0.0438-0.01330.13250.04760.34950.0074-0.3890.01040.26520.00420.07130.44160.10940.3835-82.76-98.81629.285
260.6444-0.03110.29921.2185-0.25490.8526-0.0369-0.1157-0.05650.18280.05260.0679-0.0313-0.1259-0.02580.26740.02230.03130.27270.07150.2335-65.359-96.64732.38
271.60770.2009-0.40771.4236-1.52862.2603-0.0293-0.0676-0.22270.0021-0.0859-0.02540.15590.11150.05710.2486-0.02030.00850.21140.01740.2931-60.348-114.78622.681
281.0511-0.38220.4313.8717-0.73511.5310.04730.2081-0.0743-0.48950.1230.18340.1801-0.1181-0.11410.2838-0.0248-0.05030.29190.02090.2962-71.619-106.9717.63
291.6052-0.72-0.2591.58260.54362.63730.10380.3966-0.1471-0.0743-0.45380.3218-0.1741-0.84730.39090.2419-0.0169-0.03880.3836-0.01610.317-28.815-135.05839.763
300.77160.2885-0.4521.15070.08492.12960.05530.04930.2854-0.2198-0.02070.2970.089-0.28640.01760.2716-0.0069-0.07970.3399-0.00520.3155-29.923-131.99138.542
311.91860.00210.75072.3091-0.76475.80820.1251-0.2355-0.06840.2538-0.08040.40940.4105-1.4168-0.01980.3251-0.0891-0.04610.4787-0.00670.3831-36.465-137.60243.567
321.3925-0.10120.41781.1681-0.13991.58920.0090.1681-0.2561-0.03790.00260.18210.3729-0.2367-0.02540.3234-0.0885-0.00360.3424-0.04690.3131-27.399-149.58544.803
331.6473-0.85820.89571.5501-0.05523.5901-0.053-0.0468-0.1316-0.16760.01520.0010.0601-0.1898-0.03860.3427-0.0227-0.02860.283-0.01020.3051-19.226-148.27643.108
340.52830.1534-0.59040.99950.02160.9867-0.05970.0839-0.0932-0.0874-0.0091-0.0030.2605-0.10880.06060.3624-0.0456-0.04450.3033-0.00640.2835-15.132-147.7233.777
351.9805-0.1436-0.08451.75070.72862.2421-0.01550.35910.0711-0.2533-0.03840.0529-0.0959-0.10510.0390.2689-0.0049-0.04390.31630.07390.2858-13.408-132.63326.249
360.03720.1303-0.39841.7065-0.76443.25550.0060.03820.0939-0.0082-0.1062-0.0522-0.2126-0.11230.10590.33540.0356-0.03890.28930.00150.3166-21.14-123.98846.469
373.1679-0.06541.23321.679-0.11944.3575-0.18610.26040.57360.0443-0.0899-0.1056-0.43230.22380.35150.30890.0238-0.03180.25190.05050.3492-15.15-118.57137.113
381.8030.80940.86252.34680.23181.93910.1433-0.0579-0.31470.2234-0.0558-0.07420.4576-0.2404-0.04120.4142-0.03210.05250.3258-0.02830.2743-20.664-150.14172.891
392.3838-0.64621.36471.6410.29432.7621-0.037-0.249-0.41960.33780.03270.23670.194-0.14430.0420.3661-0.0580.04140.24950.01660.2916-21.016-152.99374.454
402.8829-0.05482.26982.7568-0.81457.0491-0.0653-0.3310.23050.0729-0.16540.1224-0.0397-0.97140.15190.3329-0.02520.04830.3679-0.00110.3279-29.212-147.26372.975
410.5534-0.26091.10281.8438-2.39274.78740.0908-0.1104-0.00310.0979-0.02980.30550.0341-0.1588-0.12750.3179-0.0260.04970.3242-0.02780.3137-25.025-139.31272.17
421.39410.1664-0.30381.36860.34120.5931-0.0103-0.20690.12680.06270.01560.1510.00080.02460.02010.27960.0014-0.00260.237-0.01340.2358-14.625-133.25666.163
431.53710.1934-0.32142.0237-0.88760.9748-0.0182-0.006-0.00680.1119-0.0221-0.06880.0460.11780.05960.32370.0043-0.0260.27350.00930.2287-3.353-140.99273.019
442.73790.32620.19521.88320.04272.0071-0.0238-0.4636-0.30220.27610.0967-0.18510.21190.1073-0.02190.41480.04060.01130.31990.06590.342-0.719-152.3877.688
451.2553-0.23250.84881.3959-0.59642.22370.088-0.0165-0.45760.03990.07760.0450.4991-0.0082-0.14420.5127-0.0542-0.00320.29460.00350.413-13.289-163.37465.721
460.492-0.32230.51190.366-0.63110.5206-0.0203-0.1011-0.0324-0.04440.11130.09260.0835-0.0185-0.0380.35720.03980.00170.195-0.08150.316-43.28-105.97730.268
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 56:98 )A56 - 98
4X-RAY DIFFRACTION4( CHAIN A AND RESID 99:214 )A99 - 214
5X-RAY DIFFRACTION5( CHAIN A AND RESID 215:248 )A215 - 248
6X-RAY DIFFRACTION6( CHAIN A AND RESID 249:298 )A249 - 298
7X-RAY DIFFRACTION7( CHAIN B AND RESID 3:23 )B3 - 23
8X-RAY DIFFRACTION8( CHAIN B AND RESID 24:55 )B24 - 55
9X-RAY DIFFRACTION9( CHAIN B AND RESID 56:98 )B56 - 98
10X-RAY DIFFRACTION10( CHAIN B AND RESID 99:148 )B99 - 148
11X-RAY DIFFRACTION11( CHAIN B AND RESID 149:214 )B149 - 214
12X-RAY DIFFRACTION12( CHAIN B AND RESID 215:248 )B215 - 248
13X-RAY DIFFRACTION13( CHAIN B AND RESID 249:279 )B249 - 279
14X-RAY DIFFRACTION14( CHAIN B AND RESID 280:298 )B280 - 298
15X-RAY DIFFRACTION15( CHAIN C AND RESID 3:55 )C3 - 55
16X-RAY DIFFRACTION16( CHAIN C AND RESID 56:70 )C56 - 70
17X-RAY DIFFRACTION17( CHAIN C AND RESID 71:98 )C71 - 98
18X-RAY DIFFRACTION18( CHAIN C AND RESID 99:191 )C99 - 191
19X-RAY DIFFRACTION19( CHAIN C AND RESID 192:229 )C192 - 229
20X-RAY DIFFRACTION20( CHAIN C AND RESID 230:248 )C230 - 248
21X-RAY DIFFRACTION21( CHAIN C AND RESID 249:279 )C249 - 279
22X-RAY DIFFRACTION22( CHAIN C AND RESID 280:298 )C280 - 298
23X-RAY DIFFRACTION23( CHAIN D AND RESID 3:23 )D3 - 23
24X-RAY DIFFRACTION24( CHAIN D AND RESID 24:55 )D24 - 55
25X-RAY DIFFRACTION25( CHAIN D AND RESID 56:98 )D56 - 98
26X-RAY DIFFRACTION26( CHAIN D AND RESID 99:214 )D99 - 214
27X-RAY DIFFRACTION27( CHAIN D AND RESID 215:248 )D215 - 248
28X-RAY DIFFRACTION28( CHAIN D AND RESID 249:298 )D249 - 298
29X-RAY DIFFRACTION29( CHAIN E AND RESID 3:23 )E3 - 23
30X-RAY DIFFRACTION30( CHAIN E AND RESID 24:55 )E24 - 55
31X-RAY DIFFRACTION31( CHAIN E AND RESID 56:70 )E56 - 70
32X-RAY DIFFRACTION32( CHAIN E AND RESID 71:129 )E71 - 129
33X-RAY DIFFRACTION33( CHAIN E AND RESID 130:148 )E130 - 148
34X-RAY DIFFRACTION34( CHAIN E AND RESID 149:214 )E149 - 214
35X-RAY DIFFRACTION35( CHAIN E AND RESID 215:248 )E215 - 248
36X-RAY DIFFRACTION36( CHAIN E AND RESID 249:279 )E249 - 279
37X-RAY DIFFRACTION37( CHAIN E AND RESID 280:298 )E280 - 298
38X-RAY DIFFRACTION38( CHAIN F AND RESID 3:23 )F3 - 23
39X-RAY DIFFRACTION39( CHAIN F AND RESID 24:55 )F24 - 55
40X-RAY DIFFRACTION40( CHAIN F AND RESID 56:70 )F56 - 70
41X-RAY DIFFRACTION41( CHAIN F AND RESID 71:98 )F71 - 98
42X-RAY DIFFRACTION42( CHAIN F AND RESID 99:171 )F99 - 171
43X-RAY DIFFRACTION43( CHAIN F AND RESID 172:214 )F172 - 214
44X-RAY DIFFRACTION44( CHAIN F AND RESID 215:248 )F215 - 248
45X-RAY DIFFRACTION45( CHAIN F AND RESID 249:298 )F249 - 298
46X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN C AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:301 ) 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 C AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:301 ) OR ( CHAIN E AND RESID 301:301 ) OR ( CHAIN D AND RESID 301:301 ) OR ( CHAIN F AND RESID 301:301 )C301
48X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN C AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:301 ) OR ( CHAIN E AND RESID 301:301 ) OR ( CHAIN D AND RESID 301:301 ) OR ( CHAIN F AND RESID 301:301 )B301
49X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN C AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:301 ) OR ( CHAIN E AND RESID 301:301 ) OR ( CHAIN D AND RESID 301:301 ) OR ( CHAIN F AND RESID 301:301 )E301
50X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN C AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:301 ) OR ( CHAIN E AND RESID 301:301 ) OR ( CHAIN D AND RESID 301:301 ) OR ( CHAIN F AND RESID 301:301 )D301
51X-RAY DIFFRACTION46( CHAIN A AND RESID 301:301 ) OR ( CHAIN C AND RESID 301:301 ) OR ( CHAIN B AND RESID 301:301 ) 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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