PDB-7kx1: Dihydrodipicolinate synthase (DHDPS) from C.jejuni, Y110F mutant ...

ID or keywords:

Entry

Database: PDB / ID: 7kx1

Title

Dihydrodipicolinate synthase (DHDPS) from C.jejuni, Y110F mutant with pyruvate bound in the active in C2221 space group

Components

4-hydroxy-tetrahydrodipicolinate synthase

Keywords

LYASE

Function / homology

Function and homology information

4-hydroxy-tetrahydrodipicolinate synthase / 4-hydroxy-tetrahydrodipicolinate synthase activity / diaminopimelate biosynthetic process / L-lysine biosynthetic process via diaminopimelate / cytosol
Similarity search - Function

Biological species

Campylobacter jejuni subsp. jejuni serotype O:2 (Campylobacter)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.04 Å

Authors

Saran, S. / Sanders, D.A.R.

Funding support

Canada, 1items

Citation

Journal: 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

Deposition	Dec 2, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 8, 2021	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: 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 1.2	Nov 29, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7kx1.cif.gz	690.5 KB	Display	PDBx/mmCIF format
PDB format	pdb7kx1.ent.gz	573.4 KB	Display	PDB format
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Validation report

Summary document	7kx1_validation.pdf.gz	5.9 MB	Display	wwPDB validaton report
Full document	7kx1_full_validation.pdf.gz	5.9 MB	Display
Data in XML	7kx1_validation.xml.gz	70.5 KB	Display
Data in CIF	7kx1_validation.cif.gz	96.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kx/7kx1 ftp://data.pdbj.org/pub/pdb/validation_reports/kx/7kx1	HTTPS FTP

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Related structure data

Related structure data	7m06C 4ly8S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6u01-1 7kwn-2 6u01-2 3m5v-d 6tzu-1 7kkd-1 7kto-1 6tzu-2 7kwn-1 7kxg-2 7kx1-2 7kxh-1 7kkg-2 7ku6-2 7kto-2 7kkg-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

7m06C

4ly8S

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

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

207 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 4-hydroxy-tetrahydrodipicolinate synthase

B: 4-hydroxy-tetrahydrodipicolinate synthase

C: 4-hydroxy-tetrahydrodipicolinate synthase

D: 4-hydroxy-tetrahydrodipicolinate synthase

hetero molecules

defined by author&software
Evidence: SAXS
138 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: 4-hydroxy-tetrahydrodipicolinate synthase

F: 4-hydroxy-tetrahydrodipicolinate synthase

hetero molecules

E: 4-hydroxy-tetrahydrodipicolinate synthase

F: 4-hydroxy-tetrahydrodipicolinate synthase

hetero molecules

defined by author&software
138 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	83.810, 230.100, 199.960
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁

Components on special symmetry positions

ID	Model	Components
1	1	D-503- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D
5	1	chain E
6	1	(chain F and resid 3 through 298)

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: LYS / Beg label comp-ID: LYS / End auth comp-ID: PHE / End label comp-ID: PHE / Auth seq-ID: 3 - 298 / Label seq-ID: 15 - 310

Dom-ID	Selection details	Auth asym-ID	Label asym-ID
1	chain A	A	A
2	chain B	B	B
3	chain C	C	C
4	chain D	D	D
5	chain E	E	E
6	(chain F and resid 3 through 298)	F	F

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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

#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 , 6 types, 619 molecules

#2: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₆H₁₄O₄ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₆O₂ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₃O₂ / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃ / Feature type: SUBJECT OF INVESTIGATION
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 601 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.35 Å³/Da / Density % sol: 47.68 %
Crystal grow	Temperature: 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

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.9795 Å
Detector	Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Oct 29, 2019
Radiation	Monochromator: Double beam / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.9→46.03 Å / Num. obs: 156294 / % possible obs: 99.9 % / Redundancy: 15 % / CC_1/2: 0.99 / Net I/σ(I): 8.43
Reflection shell	Resolution: 1.9→1.968 Å / R_merge(I) obs: 1.077 / Num. unique obs: 15421 / % possible all: 99.59

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Processing

Software

Name	Version	Classification
PHENIX	1.17.1_3660	refinement
XSCALE		data scaling
PDB_EXTRACT	3.27	data extraction
HKL-3000		data reduction
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4LY8

4ly8

Resolution: 2.04→45.85 Å / SU ML: 0.36 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 29.31 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2538	6061	5 %
R_work	0.2135	115162	-
obs	0.2155	121223	98.77 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 94.82 Å² / B_iso mean: 45.6298 Å² / B_iso min: 20 Å²

Refinement step

Cycle: final / Resolution: 2.04→45.85 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13644	0	105	601	14350
B_iso mean	-	-	41.89	46.06	-
Num. residues	-	-	-	-	1777

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	5358	X-RAY DIFFRACTION	1.69	TORSIONAL
1	2	B	5358	X-RAY DIFFRACTION	1.69	TORSIONAL
1	3	C	5358	X-RAY DIFFRACTION	1.69	TORSIONAL
1	4	D	5358	X-RAY DIFFRACTION	1.69	TORSIONAL
1	5	E	5358	X-RAY DIFFRACTION	1.69	TORSIONAL
1	6	F	5358	X-RAY DIFFRACTION	1.69	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
2.04-2.06	0.3576	163	0.3822	3138	83
2.06-2.09	0.3994	178	0.372	3381	87
2.09-2.11	0.3967	195	0.363	3730	97
2.11-2.14	0.3745	201	0.3446	3788	99
2.14-2.17	0.3773	202	0.3525	3847	99
2.17-2.2	0.3595	203	0.3326	3836	100
2.2-2.23	0.336	203	0.3335	3857	100
2.23-2.26	0.3677	203	0.3302	3875	100
2.26-2.3	0.3745	201	0.3177	3808	100
2.3-2.34	0.3649	204	0.3009	3871	100
2.34-2.38	0.3709	202	0.2915	3838	100
2.38-2.42	0.3048	203	0.2894	3855	100
2.42-2.47	0.3342	205	0.2753	3888	100
2.47-2.52	0.2991	202	0.2657	3836	100
2.52-2.57	0.3066	203	0.2561	3862	100
2.57-2.63	0.3093	204	0.2442	3876	100
2.63-2.7	0.3009	204	0.2423	3871	100
2.7-2.77	0.2804	203	0.233	3872	100
2.77-2.85	0.2942	206	0.2354	3904	100
2.85-2.94	0.2765	203	0.2367	3852	100
2.94-3.05	0.2797	204	0.2215	3892	100
3.05-3.17	0.2479	204	0.2068	3872	100
3.17-3.31	0.2378	206	0.1994	3914	100
3.31-3.49	0.2481	206	0.2049	3901	100
3.49-3.71	0.2315	205	0.1934	3901	100
3.71-3.99	0.2096	205	0.1669	3905	100
3.99-4.39	0.1911	208	0.1576	3941	100
4.39-5.03	0.1973	207	0.153	3936	100
5.03-6.33	0.2073	210	0.1828	3988	100
6.33-10	0.1903	218	0.1602	4127	100

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°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)
1	0.8418	0.5423	-0.0082	1.7809	-0.2278	1.0187	-0.0063	0.1593	0.0708	-0.3955	-0.1839	-0.3021	0.078	0.1647	-0.0558	0.3551	0.0079	0.0375	0.4405	0.108	0.4085	-27.4436	36.8864	-4.0596
2	0.0801	0.1918	0.1879	0.4712	0.117	1.3979	-0.1485	-0.0484	0.1511	0.1547	-0.0694	-0.5207	-0.23	0.2898	0.024	0.3098	-0.0131	-0.0101	0.5368	0.091	0.555	-20.1801	38.7893	4.4878
3	0.7333	-0.2183	0.8419	1.6778	-0.3997	0.7723	-0.0974	0.0757	0.0855	0.1408	-0.0374	-0.1296	-0.1258	0.0671	-0.0546	0.3042	-0.0332	-0.0304	0.3222	0.0559	0.3632	-35.6014	43.02	12.8701
4	0.6084	-0.2044	0.1947	1.7436	-0.6658	1.5869	0.0309	0.2916	0.0213	-0.2701	-0.086	0.1384	0.1993	-0.1181	-0.0724	0.3219	-0.0156	-0.0074	0.3987	0.0537	0.3232	-41.6826	34.4231	-7.5483
5	1.1464	0.221	0.6827	0.581	-0.3522	0.967	0.0249	-0.0797	0.242	0.2444	0.2152	0.3253	-0.171	-0.2327	-0.0222	0.4536	0.1371	0.0829	0.4086	0.133	0.5318	-75.3368	50.2294	20.1659
6	1.3634	0.6016	0.1063	4.6899	-0.7785	2.0261	-0.075	0.1706	-0.2715	-0.7232	0.547	0.3083	0.1873	-0.4987	-0.0745	0.4029	0.0562	0.1019	0.5455	0.2249	0.7645	-84.4005	47.1528	19.1463
7	0.8633	0.0064	0.0375	1.2305	-0.126	1.269	-0.0727	0.0718	-0.1782	0.0526	0.0801	0.4439	0.0786	-0.1928	0.001	0.3061	-0.0075	-0.0176	0.3937	0.1299	0.4768	-75.4542	36.3533	9.1914
8	0.5402	-0.2255	-0.4492	1.3311	-0.1818	0.7853	-0.0203	-0.0947	0.0935	0.2562	0.1077	0.0399	-0.0518	0.0995	-0.0093	0.3558	0.0127	-0.0191	0.3424	0.0526	0.3808	-61.8588	48.2225	15.8488
9	0.8179	0.4032	-0.0301	1.4435	0.4581	1.6403	-0.0981	0.0973	0.0627	-0.1569	0.1143	-0.2358	-0.2219	0.2066	-0.0343	0.3176	-0.0065	-0.0936	0.4804	0.1621	0.4554	-24.6304	14.8427	28.7548
10	1.055	0.0345	-0.5659	1.4293	-0.117	0.6659	0.1279	-0.167	-0.0411	0.0962	-0.1881	-0.227	-0.0554	0.1725	0.0064	0.3437	0.0171	-0.0457	0.5127	0.1543	0.4432	-23.5396	14.8251	31.8345
11	2.27	0.4355	-1.0844	2.5046	0.1885	0.8688	0.0802	0.2775	-0.2472	-0.6191	0.0414	-0.8945	0.1885	0.5297	0.0765	0.4112	0.0587	0.0488	0.7486	0.1505	0.6536	-16.1066	14.1013	25.0534
12	0.7242	-0.1728	1.0342	0.9204	-0.1389	1.5243	-0.1344	0.2974	-0.1225	0.0243	-0.0936	-0.1241	0.0947	0.4164	0.0346	0.3283	0.0639	0.0206	0.5022	0.1538	0.5448	-22.4544	10.9372	17.5637
13	1.078	0.3483	0.5087	1.7658	-1.2391	1.7469	-0.018	-0.0334	-0.2642	-0.0892	-0.0929	-0.0508	0.1228	0.1629	-0.0501	0.3441	0.044	0.0119	0.3772	0.0583	0.4086	-32.5968	13.8705	11.872
14	0.8797	0.6	0.0269	0.6326	-0.3998	1.2759	0.0142	-0.1213	-0.1254	-0.0165	0.0111	0.086	0.0251	-0.0393	-0.0649	0.3649	0.0291	-0.0124	0.3757	0.088	0.4316	-40.8722	6.9218	23.599
15	1.1866	0.0535	-0.0911	1.6678	-0.3329	0.7867	0.0492	-0.5208	-0.1355	0.3033	0.1515	0.2511	-0.104	-0.0522	-0.0875	0.3088	0.0581	0.001	0.5677	0.0873	0.3953	-44.6291	13.4955	37.727
16	0.0219	0.1245	-0.1705	1.3064	-0.7907	0.8151	0.086	-0.101	0.011	0.2431	-0.1946	-0.3285	-0.4515	0.0053	-0.0177	0.3709	-0.0163	-0.059	0.4333	0.1118	0.3783	-28.5508	27.867	34.6262
17	0.3302	0.3924	-0.0938	2.1778	-0.7927	0.9613	-0.0089	-0.1352	-0.1007	0.9565	-0.02	0.0758	-0.5734	-0.0431	-0.0846	0.5609	-0.0195	-0.0066	0.6276	0.0368	0.3773	-35.9347	24.3217	43.7535
18	0.5131	-0.5367	0.1247	0.8073	-0.1008	0.7337	0.0833	0.0663	-0.1902	0.016	0.1402	0.4722	0.0575	-0.065	-0.025	0.3506	-0.0557	-0.0031	0.4569	0.1533	0.5869	-78.2693	8.9373	21.4745
19	1.001	-0.5417	0.0961	1.9625	-0.2188	1.8136	-0.054	0.0846	0.373	0.5955	0.3438	0.2478	-0.5292	-0.3753	-0.0569	0.4017	-0.0731	0.0696	0.6651	0.1943	0.7875	-86.0839	13.3352	25.0643
20	0.8422	0.9479	0.0446	1.1201	0.1248	1.2743	-0.2435	-0.1148	0.0013	-0.0751	0.3838	0.3537	-0.0523	-0.2718	-0.0333	0.3856	-0.0019	0.0935	0.5781	0.1963	0.5433	-80.0585	18.1561	31.7164
21	0.7038	-0.2047	-0.6116	0.9609	-0.0089	0.8969	-0.1154	-0.249	-0.1647	0.0769	0.0933	0.1746	-0.2246	-0.2965	-0.0669	0.5049	0.0773	0.0193	0.5089	0.1023	0.4183	-71.2019	26.5328	32.877
22	0.5558	0.5915	0.2328	1.2274	-0.663	1.4176	0.0499	-0	-0.2097	0.1775	-0.0365	0.1745	0.2293	0.1334	-0.1308	0.4191	0.0433	0.0588	0.4471	0.1608	0.4683	-67.1897	21.8472	29.9523
23	0.9041	-0.244	0.5486	1.8906	0.4754	1.7384	0.0889	-0.0855	0.1255	0.1127	0.0388	0.0598	-0.1194	-0.4536	-0.0355	0.5183	0.0296	0.0012	0.4858	0.1734	0.4163	-63.5642	20.1207	36.8091
24	0.5987	0.0225	0.5869	1.4705	-0.1035	0.5036	0.0807	-0.0845	-0.1619	0.1079	0.0929	0.0418	0.0315	0.0592	-0.0157	0.3725	0.0028	0.0076	0.3723	0.0764	0.4454	-60.5185	8.1498	29.0524
25	0.8626	-0.4209	-0.2543	0.9305	-0.6996	0.8829	-0.0227	-0.0495	-0.1039	0.0738	-0.0383	-0.1185	-0.1453	0.0877	0.0369	0.4058	-0.0131	-0.0222	0.3501	0.0507	0.5364	-57.4662	1.6955	20.6319
26	0.3245	0.4281	-0.1095	1.8317	-0.3867	0.6554	0.0373	0.1849	0.0468	-0.2712	0.1774	0.1212	0.1327	-0.2143	-0.0104	0.4424	-0.0306	-0.0674	0.4046	0.062	0.5021	-70.8369	8.5112	7.4671
27	0.7871	0.2887	0.4301	0.9306	0.2761	0.2617	-0.0265	0.2003	0.0592	0.1185	-0.0271	0.3308	-0.0285	-0.3802	-0.0029	0.3912	-0.0157	-0.0451	0.6009	0.0273	0.417	-29.5095	-17.1021	39.2012
28	1.1474	-0.088	0.0507	1.6749	-0.0562	1.7799	-0.1198	-0.3427	-0.583	0.3499	-0.1947	0.2647	1.2458	-0.6448	-0.1568	0.4677	-0.0235	0.005	0.6881	0.1015	0.6182	-37.1605	-20.8062	43.617
29	1.0582	0.4645	-0.3502	1.6221	-0.7467	0.4986	0.0118	0.1372	-0.1406	-0.0662	-0.0144	0.2817	0.4073	-0.3711	-0.0444	0.5118	-0.0721	0.0011	0.4933	-0.0578	0.4044	-27.216	-33.432	45.4117
30	0.3413	0.1857	0.1825	1.3146	0.339	1.4051	0.0016	0.5328	0.2809	-0.1027	-0.1192	0.2629	0.37	-0.4071	-0.0177	0.4784	-0.1044	-0.0152	0.5099	-0.0724	0.3403	-20.6222	-33.5587	43.4426
31	0.5969	0.3409	-0.5487	0.7927	-0.0536	1.0377	0.0031	0.3347	-0.0046	-0.0771	-0.1052	-0.0394	0.3103	-0.197	0.014	0.4703	-0.045	-0.0375	0.5135	-0.0351	0.3425	-16.1455	-29.9578	32.4786
32	0.5064	0.137	-0.3543	1.311	0.2683	1.7073	-0.1142	0.3812	0.1777	-0.2081	0.2313	-0.0762	0.2995	0.1234	0.0301	0.4586	-0.0079	-0.0053	0.63	0.0588	0.3847	-11.0662	-16.3836	27.2517
33	0.6137	-0.3604	-0.2333	0.5982	-0.4396	1.9781	0.0787	0.1757	0.0947	0.0905	-0.1297	-0.0033	-0.3465	-0.0876	0.0065	0.3871	0.0271	-0.036	0.4442	0.0374	0.4325	-18.3989	-6.1647	42.6679
34	0.8677	0.2172	0.7684	1.4588	0.1215	0.8189	-0.0008	-0.2478	0.0633	-0.0746	-0.1014	0.2234	0.3658	-0.1195	0.0191	0.5565	-0.0814	0.0359	0.4229	-0.0222	0.309	-19.5599	-33.8336	73.7524
35	1.2229	0.1222	0.1983	0.6072	0.0072	1.3102	-0.1512	-0.0562	-0.1658	0.1367	0.0066	0.2227	0.1802	-0.1274	-0.02	0.6422	-0.054	0.1102	0.4584	0.0154	0.4134	-20.3066	-37.7451	74.8907
36	1.6721	-0.0094	0.6715	1.6891	0.2663	1.8083	0.1442	0.2774	0.4421	0.1346	-0.2193	0.3397	-0.0282	-0.4229	-0.0099	0.5134	-0.0981	0.1233	0.7288	-0.0261	0.5309	-29.0136	-32.9123	74.0419
37	1.0806	0.0804	-0.3011	1.2668	-0.0425	0.9165	-0.0132	-0.0282	0.1616	0.0192	0.017	0.2505	0.103	-0.5754	-0.0217	0.4302	-0.0078	0.0264	0.3691	-0.0287	0.3695	-21.1058	-20.2181	67.4997
38	1.0088	-0.6109	-0.1473	0.3326	0.072	1.247	-0.0319	-0.1986	0.0393	0.1438	-0.0391	0.0449	0.1117	0.0284	0.0429	0.4437	-0.017	-0.0143	0.4296	-0.0127	0.3485	-6.9965	-21.844	70.2778
39	1.1943	0.3711	0.3014	1.2981	-0.6608	2.0249	-0.1062	-0.6441	-0.1471	0.3374	-0.2119	-0.0536	0.313	0.3311	0.0424	0.5524	0.089	0.0538	0.5365	0.0653	0.3964	0.0382	-36.8342	77.404
40	0.7985	-0.2383	0.2969	1.1765	-0.4893	1.6985	-0.1411	-0.0656	-0.3459	-0.1406	0.0934	-0.1196	0.5978	-0.148	0.0159	0.7124	-0.0155	0.0558	0.4105	0.0542	0.4811	-12.6538	-47.8304	65.8214

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 3 through 55 )	A	3 - 55
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 56 through 98 )	A	56 - 98
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 99 through 214 )	A	99 - 214
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 215 through 298 )	A	215 - 298
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 3 through 55 )	B	3 - 55
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 56 through 70 )	B	56 - 70
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 71 through 148 )	B	71 - 148
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 149 through 298 )	B	149 - 298
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 3 through 23 )	C	3 - 23
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 24 through 55 )	C	24 - 55
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 56 through 70 )	C	56 - 70
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 71 through 98 )	C	71 - 98
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 99 through 148 )	C	99 - 148
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 149 through 229 )	C	149 - 229
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 230 through 248 )	C	230 - 248
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 249 through 279 )	C	249 - 279
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 280 through 298 )	C	280 - 298
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 3 through 55 )	D	3 - 55
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 56 through 70 )	D	56 - 70
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 71 through 98 )	D	71 - 98
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 99 through 129 )	D	99 - 129
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 130 through 148 )	D	130 - 148
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 149 through 171 )	D	149 - 171
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 172 through 226 )	D	172 - 226
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 227 through 248 )	D	227 - 248
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 249 through 298 )	D	249 - 298
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 3 through 55 )	E	3 - 55
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 56 through 70 )	E	56 - 70
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 71 through 127 )	E	71 - 127
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 128 through 148 )	E	128 - 148
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 149 through 226 )	E	149 - 226
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 227 through 248 )	E	227 - 248
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 249 through 298 )	E	249 - 298
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 2 through 23 )	F	2 - 23
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 24 through 55 )	F	24 - 55
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 56 through 70 )	F	56 - 70
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 71 through 129 )	F	71 - 129
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 130 through 214 )	F	130 - 214
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 215 through 248 )	F	215 - 248
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 249 through 298 )	F	249 - 298

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