PDB-5ten: Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Vibr...

ID or keywords:

Entry

Database: PDB / ID: 5ten

Title

Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Vibrio vulnificus with 2,5 Furan Dicarboxylic and NADH with Intact Polyhistidine Tag

Components

4-hydroxy-tetrahydrodipicolinate reductase

Keywords

OXIDOREDUCTASE /

Lysine Biosynthesis

Function / homology

Function and homology information

4-hydroxy-tetrahydrodipicolinate reductase / oxidoreductase activity, acting on CH or CH2 groups, NAD or NADP as acceptor /

4-hydroxy-tetrahydrodipicolinate reductase / diaminopimelate biosynthetic process / lysine biosynthetic process via diaminopimelate / NAD binding /

NADP binding /

cytoplasm
Similarity search - Function

Biological species

Vibrio vulnificus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.45 Å

Authors

Mank, N. / Pote, S. / Arnette, K. / Klapper, V. / Chruszcz, M.

Citation

Journal: Biochim Biophys Acta Gen Subj / Year: 2021
Title: Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Authors: Pote, S. / Kachhap, S. / Mank, N.J. / Daneshian, L. / Klapper, V. / Pye, S. / Arnette, A.K. / Shimizu, L.S. / Borowski, T. / Chruszcz, M.

History

Deposition	Sep 22, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 18, 2017	Provider: repository / Type: Initial release
Revision 1.1	Oct 25, 2017	Group: Source and taxonomy / Category: entity_src_gen / Item: _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id
Revision 1.2	Jun 30, 2021	Group: Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3	Oct 4, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/te/5ten ftp://data.pdbj.org/pub/pdb/validation_reports/te/5ten	HTTPS FTP

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Related structure data

Related structure data	5tejC 5tekC 5temC 5tjyC 5tjzC 5ugvC 5us6C 1arzS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5tej-d 5us6-1 5us6-2 1arz-d 5us6-3 5tem-1 1vm6-d 5z2f-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

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: 4-hydroxy-tetrahydrodipicolinate reductase

B: 4-hydroxy-tetrahydrodipicolinate reductase

C: 4-hydroxy-tetrahydrodipicolinate reductase

D: 4-hydroxy-tetrahydrodipicolinate reductase

E: 4-hydroxy-tetrahydrodipicolinate reductase

F: 4-hydroxy-tetrahydrodipicolinate reductase

G: 4-hydroxy-tetrahydrodipicolinate reductase

H: 4-hydroxy-tetrahydrodipicolinate reductase

hetero molecules

238 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 4-hydroxy-tetrahydrodipicolinate reductase

B: 4-hydroxy-tetrahydrodipicolinate reductase

C: 4-hydroxy-tetrahydrodipicolinate reductase

D: 4-hydroxy-tetrahydrodipicolinate reductase

hetero molecules

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

2

E: 4-hydroxy-tetrahydrodipicolinate reductase

F: 4-hydroxy-tetrahydrodipicolinate reductase

G: 4-hydroxy-tetrahydrodipicolinate reductase

H: 4-hydroxy-tetrahydrodipicolinate reductase

hetero molecules

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

Unit cell

Length a, b, c (Å)	68.439, 117.545, 131.524
Angle α, β, γ (deg.)	90.000, 92.190, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: MET / Beg label comp-ID: MET / End auth comp-ID: LEU / End label comp-ID: LEU / Refine code: 0

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	A	A	1 - 269	1 - 269
2	1	B	B	1 - 269	1 - 269
1	2	A	A	1 - 269	1 - 269
2	2	C	C	1 - 269	1 - 269
1	3	A	A	1 - 269	1 - 269
2	3	D	D	1 - 269	1 - 269
1	4	A	A	1 - 269	1 - 269
2	4	E	E	1 - 269	1 - 269
1	5	A	A	1 - 269	1 - 269
2	5	F	F	1 - 269	1 - 269
1	6	A	A	1 - 269	1 - 269
2	6	G	G	1 - 269	1 - 269
1	7	A	A	1 - 266	1 - 266
2	7	H	H	1 - 266	1 - 266
1	8	B	B	1 - 269	1 - 269
2	8	C	C	1 - 269	1 - 269
1	9	B	B	1 - 269	1 - 269
2	9	D	D	1 - 269	1 - 269
1	10	B	B	1 - 269	1 - 269
2	10	E	E	1 - 269	1 - 269
1	11	B	B	1 - 269	1 - 269
2	11	F	F	1 - 269	1 - 269
1	12	B	B	1 - 269	1 - 269
2	12	G	G	1 - 269	1 - 269
1	13	B	B	1 - 266	1 - 266
2	13	H	H	1 - 266	1 - 266
1	14	C	C	1 - 269	1 - 269
2	14	D	D	1 - 269	1 - 269
1	15	C	C	1 - 269	1 - 269
2	15	E	E	1 - 269	1 - 269
1	16	C	C	1 - 269	1 - 269
2	16	F	F	1 - 269	1 - 269
1	17	C	C	1 - 269	1 - 269
2	17	G	G	1 - 269	1 - 269
1	18	C	C	1 - 266	1 - 266
2	18	H	H	1 - 266	1 - 266
1	19	D	D	1 - 269	1 - 269
2	19	E	E	1 - 269	1 - 269
1	20	D	D	1 - 269	1 - 269
2	20	F	F	1 - 269	1 - 269
1	21	D	D	1 - 269	1 - 269
2	21	G	G	1 - 269	1 - 269
1	22	D	D	1 - 266	1 - 266
2	22	H	H	1 - 266	1 - 266
1	23	E	E	1 - 269	1 - 269
2	23	F	F	1 - 269	1 - 269
1	24	E	E	1 - 269	1 - 269
2	24	G	G	1 - 269	1 - 269
1	25	E	E	1 - 266	1 - 266
2	25	H	H	1 - 266	1 - 266
1	26	F	F	1 - 269	1 - 269
2	26	G	G	1 - 269	1 - 269
1	27	F	F	1 - 266	1 - 266
2	27	H	H	1 - 266	1 - 266
1	28	G	G	1 - 266	1 - 266
2	28	H	H	1 - 266	1 - 266

NCS ensembles :

#1: Protein	4-hydroxy-tetrahydrodipicolinate reductase / / HTPA reductase Mass: 28671.691 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio vulnificus (strain CMCP6) (bacteria) Strain: CMCP6 / Gene: dapB, VV1_0567 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q8DEM0, 4-hydroxy-tetrahydrodipicolinate reductase
#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-7FN / 2,5 Furan Dicarboxylic Acid / 2,5-Furandicarboxylic acid Mass: 156.093 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₄O₅
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 218 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.1 Å³/Da / Density % sol: 46.63 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / Details: 100 mM HEPES pH 7, 1.26 M Ammonium Sulfate

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Data collection

Diffraction

Mean temperature: 100 K / Ambient temp details: Cryostream

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 22-ID / Wavelength: 1 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 23, 2013

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 2.45→50 Å / Num. obs: 74404 / % possible obs: 96.9 % / Redundancy: 3.1 % / R_merge(I) obs: 0.131 / R_sym value: 0.131 / Net I/av σ(I): 12.733 / Net I/σ(I): 6.1

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	CC_1/2	Diffraction-ID	% possible all
2.45-2.49	3	0.723	2.1	0.798	1	96.5
2.49-2.54	3.1	0.724		0.791	1	95
2.54-2.59	3.1	0.668		0.83	1	96.5
2.59-2.64	3.1	0.657		0.815	1	95.1
2.64-2.7	3.1	0.546		0.87	1	96.4
2.7-2.76	3.1	0.471		0.91	1	95.6
2.76-2.83	3.1	0.418		0.894	1	96.3
2.83-2.9	3.2	0.372		0.922	1	96.3
2.9-2.99	3.1	0.303		0.948	1	96.3
2.99-3.09	3.1	0.254		0.956	1	97.5
3.09-3.2	3.1	0.213		0.965	1	97.7
3.2-3.32	3.1	0.177		0.974	1	97.3
3.32-3.48	3.1	0.139		0.982	1	97.6
3.48-3.66	3	0.117		0.983	1	97.5
3.66-3.89	3	0.109		0.982	1	97.5
3.89-4.19	3.1	0.078		0.991	1	98.4
4.19-4.61	3.1	0.07		0.991	1	98
4.61-5.28	3.2	0.064		0.993	1	98.1
5.28-6.65	3.2	0.061		0.994	1	98.4
6.65-50	3.1	0.051		0.995	1	95.9

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1ARZ

1arz

Resolution: 2.45→50 Å / Cor.coef. F_o:F_c: 0.938 / Cor.coef. F_o:F_c free: 0.915 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 1.045 / ESU R Free: 0.311
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2553	3712	5 %	RANDOM
R_work	0.2226	-	-	-
obs	0.2243	70349	96.86 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso max: 138.03 Å² / B_iso mean: 49.427 Å² / B_iso min: 20.29 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2 Å²	-0 Å²	-0.28 Å²
2-	-	-2.83 Å²	-0 Å²
3-	-	-	4.85 Å²

Refinement step

Cycle: final / Resolution: 2.45→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15654	0	535	218	16407
B_iso mean	-	-	51.93	39.34	-
Num. residues	-	-	-	-	2150

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.019	16441
X-RAY DIFFRACTION	r_bond_other_d	0	0.02	15460
X-RAY DIFFRACTION	r_angle_refined_deg	1.864	1.982	22387
X-RAY DIFFRACTION	r_angle_other_deg	3.906	3	35327
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.304	5	2142
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.604	24.478	632
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.761	15	2487
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	23.099	15	83
X-RAY DIFFRACTION	r_chiral_restr	0.097	0.2	2638
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	18784
X-RAY DIFFRACTION	r_gen_planes_other	0.013	0.02	3619
X-RAY DIFFRACTION	r_mcbond_it	1.408	2.163	8592
X-RAY DIFFRACTION	r_mcbond_other	1.407	2.163	8591
X-RAY DIFFRACTION	r_mcangle_it	2.394	3.239	10726

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	28462	0.13
1	2	B	28462	0.13
2	1	A	29076	0.13
2	2	C	29076	0.13
3	1	A	28956	0.14
3	2	D	28956	0.14
4	1	A	28384	0.12
4	2	E	28384	0.12
5	1	A	27914	0.13
5	2	F	27914	0.13
6	1	A	28876	0.13
6	2	G	28876	0.13
7	1	A	28250	0.13
7	2	H	28250	0.13
8	1	B	29742	0.1
8	2	C	29742	0.1
9	1	B	30238	0.09
9	2	D	30238	0.09
10	1	B	29256	0.1
10	2	E	29256	0.1
11	1	B	29322	0.09
11	2	F	29322	0.09
12	1	B	29714	0.1
12	2	G	29714	0.1
13	1	B	29210	0.09
13	2	H	29210	0.09
14	1	C	30304	0.11
14	2	D	30304	0.11
15	1	C	29182	0.1
15	2	E	29182	0.1
16	1	C	29298	0.1
16	2	F	29298	0.1
17	1	C	29848	0.1
17	2	G	29848	0.1
18	1	C	29242	0.1
18	2	H	29242	0.1
19	1	D	29552	0.1
19	2	E	29552	0.1
20	1	D	29788	0.09
20	2	F	29788	0.09
21	1	D	30338	0.09
21	2	G	30338	0.09
22	1	D	29368	0.1
22	2	H	29368	0.1
23	1	E	28732	0.09
23	2	F	28732	0.09
24	1	E	29196	0.1
24	2	G	29196	0.1
25	1	E	28670	0.09
25	2	H	28670	0.09
26	1	F	29236	0.09
26	2	G	29236	0.09
27	1	F	28856	0.09
27	2	H	28856	0.09
28	1	G	29418	0.09
28	2	H	29418	0.09

LS refinement shell

Resolution: 2.45→2.513 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.331	296	-
R_work	0.339	5097	-
all	-	5393	-
obs	-	-	96.13 %

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	5.0234	-0.3653	-3.393	2.609	0.4168	4.5603	-0.0781	0.2478	0.057	0.1198	0.0633	-0.5007	-0.2718	0.1788	0.0148	0.2339	-0.0038	0.1213	0.1154	-0.0794	0.6282	7.741	33.038	26.352
2	6.9642	1.6642	2.5637	3.5668	1.8889	3.8671	-0.0801	0.1626	0.2038	-0.1862	0.0264	-0.4123	0.0705	0.4616	0.0538	0.1205	-0.0024	0.1438	0.1147	-0.0396	0.4089	11.758	37.667	25.541
3	2.9188	-1.7171	-0.3226	4.4515	0.9289	1.7737	-0.2219	-0.3569	-0.1482	0.4381	0.2481	-0.203	0.2026	-0.052	-0.0261	0.216	0.06	0.0912	0.115	0.0183	0.3785	-0.069	30.705	36.469
4	1.9504	-0.063	0.7981	0.617	-0.0361	1.2113	0.0708	-0.2804	0.0288	0.1841	-0.0339	0.2735	-0.1229	0.0666	-0.0368	0.2836	-0.0136	0.1354	0.0976	-0.0145	0.379	8.044	0.778	29.856
5	7.915	0.3757	-0.0002	2.3979	0.3195	1.1261	-0.2584	0.4501	-0.0254	-0.3201	0.1684	0.2067	-0.0265	-0.1508	0.0899	0.2465	-0.0162	0.1002	0.1171	-0.0529	0.3725	-1.434	22.071	25.251
6	5.1901	3.8117	1.6799	2.8943	0.8044	3.985	-0.0823	0.0207	0.0411	0.0743	-0.0116	-0.0208	-0.2134	0.2601	0.0939	0.3584	-0.0103	0.0154	0.127	-0.0622	0.4135	33.29	28.144	10.317
7	3.8531	-1.619	3.8148	3.1499	-2.1001	6.8663	-0.0228	-0.1159	0.3896	0.0038	0.0188	-0.2405	-0.213	-0.1053	0.0039	0.2292	-0.0651	0.0333	0.1325	-0.076	0.3007	31.401	35.154	9.941
8	3.4804	-0.6789	-0.5559	1.9528	-1.1979	2.8557	-0.0246	0.3902	0.0261	-0.1698	-0.0141	-0.1832	0.1224	0.2006	0.0388	0.2223	-0.0659	0.0978	0.1215	-0.0879	0.4591	38.631	23.533	-1.92
9	1.0197	0.812	-0.6308	1.8451	-0.6591	0.4708	-0.0275	-0.1228	0.0577	-0.1729	0.0461	-0.028	0.1283	0.1291	-0.0186	0.3151	0.0609	0.0443	0.126	-0.0241	0.386	26.656	2.973	6.364
10	2.1484	1.6238	-3.6063	5.1067	-4.2235	6.6832	0.0943	-0.5094	-0.0631	0.041	-0.537	-0.6849	-0.0455	0.934	0.4427	0.2942	0.0407	0.0198	0.4139	-0.0157	0.5489	45.185	12.616	8.275
11	0.8449	-1.3754	0.4451	3.9203	1.2475	2.5997	0.2348	-0.0731	-0.3062	-0.2569	-0.0992	0.4121	0.3591	-0.2593	-0.1357	0.2782	0.0209	0.0875	0.184	0.0957	0.4492	22.611	-33.924	22.752
12	11.0218	3.1161	2.2419	2.2518	-0.1452	0.8999	0.2941	-1.2764	0.4041	-0.2432	0.1073	0.963	0.2382	-0.5363	-0.4014	0.3648	-0.1201	-0.0167	0.6141	0.1181	0.7171	14.571	-40.184	22.51
13	3.5125	-1.5196	0.0695	3.3223	0.1133	1.1557	-0.2167	-0.3342	0.1384	0.3791	0.1603	-0.3799	0.0832	-0.0371	0.0563	0.1731	0.0435	0.0365	0.1861	0.0988	0.311	31.017	-30.911	31.839
14	0.1306	-0.0121	0.1516	2.6176	0.0831	0.8682	0.0465	-0.1245	-0.0035	0.0919	-0.1164	-0.1613	-0.0183	0.1211	0.07	0.2148	-0.015	0.0381	0.2558	0.03	0.3425	27.144	-6.444	26.321
15	5.3089	-1.61	4.1422	5.5277	-4.7296	5.6434	-0.0634	0.2645	-0.4095	0.0013	-0.0853	-0.4719	-0.0605	0.2319	0.1487	0.1937	0.0147	0.1285	0.2021	0.0918	0.5352	39.816	-22.36	21.004
16	4.4471	0.6316	-0.3098	2.3021	0.4624	2.6412	0.057	0.0291	-0.395	0.2068	-0.1026	-0.2419	0.3603	-0.02	0.0455	0.2873	-0.0132	0.0161	0.0389	0.0072	0.3536	-1.618	-27.649	4.35
17	3.5221	0.9011	-0.0194	1.545	-0.1478	2.8264	-0.1659	0.3784	-0.027	-0.0252	0.0416	0.0438	0.1824	-0.2655	0.1243	0.2841	-0.0404	0.0422	0.1387	-0.0575	0.33	-6.679	-23.479	-2.208
18	12.994	1.9954	-4.8681	3.4174	0.5739	5.6592	-0.173	0.8165	0.6185	-0.2127	0.1964	0.244	-0.2471	-0.3442	-0.0235	0.2653	-0.0186	-0.079	0.1399	0.0942	0.2742	-10.408	-7.825	-7.246
19	0.6937	0.8456	0.0649	1.5689	0.5896	0.5165	0.066	0.0776	0.1625	0.0246	0.0177	0.1124	0.0346	-0.0574	-0.0838	0.2767	0.0281	0.0148	0.0582	0.0289	0.4307	3.73	-0.109	7.575
20	3.7391	2.317	4.6571	3.6636	4.1585	6.53	0.2235	-0.3519	0.0182	0.3148	-0.4885	0.4914	0.3723	-0.597	0.265	0.2741	-0.0507	0.0788	0.1942	-0.0112	0.4926	-13.713	-8.943	9.883
21	6.439	2.6617	1.1104	3.1804	-1.0578	3.0609	-0.4394	-0.0106	1.2731	-0.3176	0.0179	0.5744	-0.4555	0.4588	0.4214	0.3693	-0.1692	-0.0736	0.1368	0.0485	0.7038	31.762	31.267	69.611
22	2.1745	1.8744	0.6168	3.4815	1.1509	7.5203	-0.723	0.1123	-0.0695	-1.0456	0.2023	-0.0875	-0.069	0.7523	0.5208	0.4962	-0.0998	0.1678	0.3647	0.0014	0.5041	38.831	17.724	59.615
23	0.9188	1.1957	-0.1863	2.1368	-0.7309	1.4696	-0.0531	0.0854	0.0978	-0.5374	0.0424	-0.0308	0.2194	0.4884	0.0107	0.4605	-0.0022	0.0674	0.2313	-0.0263	0.4951	26.65	3.151	69.195
24	1.0308	0.9411	-0.1159	1.8217	-1.0676	1.0224	0.0654	0.0486	0.1479	-0.1636	-0.1157	0.0795	0.1754	0.2197	0.0503	0.2555	0.0173	0.0426	0.1406	-0.0462	0.4067	22.786	5.063	72.841
25	4.0467	-1.7998	-2.121	7.7726	-2.2174	2.6216	0.2349	-0.4573	0.0367	-0.2071	-0.6497	-0.6887	0.022	0.7505	0.4148	0.2255	0.0288	0.1689	0.6439	0.103	0.5508	42.273	14.096	73.749
26	3.5285	1.5336	0.6161	2.6645	-1.3823	1.6531	-0.1845	-0.1225	-0.6741	-0.3749	0.0061	-0.3842	0.1495	-0.1563	0.1783	0.4508	-0.0847	0.0878	0.0819	-0.1182	0.4337	-3.458	-26.217	70.615
27	0.1662	-0.1552	0.6245	0.539	-3.4843	24.632	-0.1966	0.153	0.0768	0.0692	-0.2675	-0.0498	0.1886	1.0953	0.4641	0.3643	-0.177	0.0716	0.3489	-0.0738	0.3663	4.403	-31.357	62.826
28	4.9367	-0.5346	-1.0519	5.0843	-1.4312	0.8597	-0.4287	1.0699	-0.0613	-0.7782	0.2237	0.1387	0.1533	-0.3158	0.205	0.5586	-0.2441	-0.1706	0.2968	-0.0454	0.4402	-7.49	-19.54	59.028
29	1.1655	0.3326	-0.1242	0.9613	0.2953	0.5779	-0.0234	0.2123	0.115	-0.1794	0.0275	0.1448	-0.0165	-0.039	-0.0041	0.3624	-0.0099	-0.0619	0.0406	0.0083	0.5022	2.005	-0.412	69.962
30	1.6202	0.7687	0.5868	4.6756	5.8909	7.5838	0.0938	0.0478	0.1435	-0.2508	-0.1464	0.0216	-0.3345	-0.3476	0.0525	0.2432	-0.0033	-0.0188	0.3742	-0.0304	0.3643	-12.626	-6.947	72.767
31	3.7226	-1.9192	-0.4866	1.0811	0.1968	0.2902	0.3212	0.0502	0.2815	-0.2532	-0.1014	0.0207	-0.2572	0.1726	-0.2198	0.4792	-0.0951	0.022	0.2087	-0.0446	0.7485	4.693	33.01	93.935
32	0.8837	-0.5906	4.0583	0.4871	-2.7705	18.9895	-0.0114	0.1628	0.0767	0.0919	0.0196	-0.0425	-0.1217	0.6331	-0.0083	0.226	0.0042	0.0435	0.3071	0.0268	0.4717	11.686	39.738	95.563
33	4.9374	-0.3294	-0.5258	4.9943	-0.5223	0.9554	-0.0279	-0.4197	0.0304	0.0615	-0.0944	0.2195	0.0001	-0.0347	0.1224	0.1505	0.0418	0.0847	0.1076	-0.077	0.3849	-2.272	26.206	104.171
34	0.2742	-0.5092	-0.0666	1.1564	0.3581	1.1033	-0.1033	-0.0876	-0.0381	0.2401	0.0428	0.3191	-0.0903	-0.1464	0.0605	0.2796	-0.0166	0.1068	0.1332	-0.0432	0.5389	3.152	2.749	94.227
35	1.8227	0.1677	0.741	1.9912	1.3762	1.258	-0.0834	-0.0167	0.0223	-0.4152	-0.0063	0.2747	-0.2228	-0.0334	0.0897	0.2471	-0.0326	0.0425	0.0083	-0.0044	0.5563	-0.515	14.03	88.031
36	0.0397	0.3876	-0.1917	8.6967	0.7444	2.5757	-0.1429	-0.0004	-0.0872	-1.3905	-0.4484	-0.338	0.6157	-0.4174	0.5914	0.5646	0.0775	0.3075	0.2221	0.0761	0.5057	21.7	-30.847	87.951
37	9.8861	-2.0359	-5.439	1.1576	2.3449	5.0843	0.1454	0.3319	-0.1882	-0.0369	-0.2063	-0.0608	0.0511	-0.3644	0.0609	0.4189	0.1224	0.1884	0.1503	0.1213	0.396	18.241	-35.765	93.382
38	2.58	-3.0855	6.4719	32.3098	4.302	21.4064	-0.2817	-0.0224	0.2016	-0.7528	-0.5783	0.3054	-0.9855	-0.4029	0.86	0.4379	-0.0432	0.2611	0.2647	-0.0311	0.363	14.877	-37.927	86.366
39	5.6272	1.3109	-0.1834	5.1255	0.2308	3.2797	0.0533	-0.7852	-0.5695	-0.1648	-0.648	-0.6344	0.2445	0.6321	0.5948	0.0882	0.1042	0.1438	0.3158	0.3228	0.4159	28.595	-27.142	100.045
40	0.4923	0.0582	-0.3464	2.31	-0.8678	1.4909	-0.0767	-0.0727	0.0038	-0.0405	-0.1357	-0.1631	0.0403	0.2157	0.2125	0.173	-0.018	0.0893	0.1374	-0.0219	0.3661	25.326	-6.321	91.058

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 16
2	X-RAY DIFFRACTION	2	A	17 - 61
3	X-RAY DIFFRACTION	3	A	62 - 127
4	X-RAY DIFFRACTION	4	A	128 - 233
5	X-RAY DIFFRACTION	5	A	234 - 269
6	X-RAY DIFFRACTION	6	B	1 - 21
7	X-RAY DIFFRACTION	7	B	22 - 60
8	X-RAY DIFFRACTION	8	B	61 - 123
9	X-RAY DIFFRACTION	9	B	124 - 249
10	X-RAY DIFFRACTION	10	B	250 - 269
11	X-RAY DIFFRACTION	11	C	1 - 39
12	X-RAY DIFFRACTION	12	C	40 - 53
13	X-RAY DIFFRACTION	13	C	54 - 125
14	X-RAY DIFFRACTION	14	C	126 - 249
15	X-RAY DIFFRACTION	15	C	250 - 269
16	X-RAY DIFFRACTION	16	D	1 - 47
17	X-RAY DIFFRACTION	17	D	48 - 102
18	X-RAY DIFFRACTION	18	D	103 - 117
19	X-RAY DIFFRACTION	19	D	118 - 250
20	X-RAY DIFFRACTION	20	D	251 - 269
21	X-RAY DIFFRACTION	21	E	1 - 102
22	X-RAY DIFFRACTION	22	E	103 - 121
23	X-RAY DIFFRACTION	23	E	122 - 191
24	X-RAY DIFFRACTION	24	E	192 - 249
25	X-RAY DIFFRACTION	25	E	250 - 269
26	X-RAY DIFFRACTION	26	F	1 - 31
27	X-RAY DIFFRACTION	27	F	32 - 51
28	X-RAY DIFFRACTION	28	F	52 - 123
29	X-RAY DIFFRACTION	29	F	124 - 256
30	X-RAY DIFFRACTION	30	F	257 - 269
31	X-RAY DIFFRACTION	31	G	1 - 38
32	X-RAY DIFFRACTION	32	G	39 - 57
33	X-RAY DIFFRACTION	33	G	58 - 123
34	X-RAY DIFFRACTION	34	G	124 - 210
35	X-RAY DIFFRACTION	35	G	211 - 269
36	X-RAY DIFFRACTION	36	H	1 - 24
37	X-RAY DIFFRACTION	37	H	25 - 44
38	X-RAY DIFFRACTION	38	H	45 - 55
39	X-RAY DIFFRACTION	39	H	56 - 124
40	X-RAY DIFFRACTION	40	H	125 - 267

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