PDB-7dwc: Bacteroides thetaiotaomicron VPI5482 BTAxe1

ID or keywords:

Entry

Database: PDB / ID: 7dwc

Title

Bacteroides thetaiotaomicron VPI5482 BTAxe1

Components

Xylanase

Keywords

HYDROLASE / Bacteroides thetaiotaomicron VPI5482 / acetyl xylan esterase / gut bacteria-derived

Function / homology

hydrolase activity, acting on glycosyl bonds / Peptidase S9, prolyl oligopeptidase, catalytic domain / Prolyl oligopeptidase family / xylan catabolic process / serine-type peptidase activity / Alpha/Beta hydrolase fold / Xylanase

Function and homology information

Biological species

Bacteroides thetaiotaomicron (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.804 Å

Authors

Wang, L.Y. / Wang, Y.L. / Xin, F.J. / Sun, L.C.

Funding support

China, 2items

Citation

Journal: J.Agric.Food Chem. / Year: 2021
Title: Rational Design for Broadened Substrate Specificity and Enhanced Activity of a Novel Acetyl Xylan Esterase from Bacteroides thetaiotaomicron.
Authors: Wang, L. / Han, X. / Wang, Y. / Wei, X. / Liu, S. / Shao, S. / Yang, S. / Sun, L. / Xin, F.

History

Deposition	Jan 17, 2021	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jan 19, 2022	Provider: repository / Type: Initial release
Revision 1.1	Aug 3, 2022	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _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 1.2	Nov 29, 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

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	7dwc_validation.pdf.gz	447.9 KB	Display	wwPDB validaton report
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Related structure data

Related structure data	6a6oS S: Starting model for refinement
Similar structure data	3adr-2 1vpq-d 3adr-1 7dwc-2 1zio-d 5qaq-1 4b55-d 2go3-2 7dwc-4 5eyy-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

6a6oS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#202 - Oct 2016 Dipeptidyl Peptidase 4 similarity (2)

Deposited unit

A: Xylanase

B: Xylanase

C: Xylanase

D: Xylanase

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

1

A: Xylanase

defined by author
Evidence: gel filtration
29.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Xylanase

defined by author
29.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Xylanase

defined by author
29.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Xylanase

defined by author
29.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	73.796, 82.580, 81.534
Angle α, β, γ (deg.)	90.000, 110.170, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 1 or (resid 2 through 3...
2	1	(chain B and (resid 1 or (resid 2 through 3...
3	1	(chain C and (resid 1 through 2 or (resid 3...
4	1	(chain D and (resid 1 through 26 or (resid 27...

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	MET	MET	MET	MET	(chain A and (resid 1 or (resid 2 through 3...	A	A	1	3
1	2	LYS	LYS	LYS	LYS	(chain A and (resid 1 or (resid 2 through 3...	A	A	2 - 3	4 - 5
1	3	SER	SER	LEU	LEU	(chain A and (resid 1 or (resid 2 through 3...	A	A	-1 - 262	1 - 264
1	4	SER	SER	LEU	LEU	(chain A and (resid 1 or (resid 2 through 3...	A	A	-1 - 262	1 - 264
1	5	SER	SER	LEU	LEU	(chain A and (resid 1 or (resid 2 through 3...	A	A	-1 - 262	1 - 264
1	6	SER	SER	LEU	LEU	(chain A and (resid 1 or (resid 2 through 3...	A	A	-1 - 262	1 - 264
2	1	MET	MET	MET	MET	(chain B and (resid 1 or (resid 2 through 3...	B	B	1	3
2	2	LYS	LYS	LYS	LYS	(chain B and (resid 1 or (resid 2 through 3...	B	B	2 - 3	4 - 5
2	3	SER	SER	LEU	LEU	(chain B and (resid 1 or (resid 2 through 3...	B	B	-1 - 262	1 - 264
2	4	SER	SER	LEU	LEU	(chain B and (resid 1 or (resid 2 through 3...	B	B	-1 - 262	1 - 264
2	5	SER	SER	LEU	LEU	(chain B and (resid 1 or (resid 2 through 3...	B	B	-1 - 262	1 - 264
3	1	MET	MET	LYS	LYS	(chain C and (resid 1 through 2 or (resid 3...	C	C	1 - 2	3 - 4
3	2	LYS	LYS	LYS	LYS	(chain C and (resid 1 through 2 or (resid 3...	C	C	3	5
3	3	SER	SER	LEU	LEU	(chain C and (resid 1 through 2 or (resid 3...	C	C	-1 - 262	1 - 264
3	4	SER	SER	LEU	LEU	(chain C and (resid 1 through 2 or (resid 3...	C	C	-1 - 262	1 - 264
3	5	SER	SER	LEU	LEU	(chain C and (resid 1 through 2 or (resid 3...	C	C	-1 - 262	1 - 264
4	1	MET	MET	ALA	ALA	(chain D and (resid 1 through 26 or (resid 27...	D	D	1 - 26	3 - 28
4	2	GLU	GLU	GLU	GLU	(chain D and (resid 1 through 26 or (resid 27...	D	D	27	29
4	3	HIS	HIS	LEU	LEU	(chain D and (resid 1 through 26 or (resid 27...	D	D	0 - 262	2 - 264
4	4	HIS	HIS	LEU	LEU	(chain D and (resid 1 through 26 or (resid 27...	D	D	0 - 262	2 - 264
4	5	HIS	HIS	LEU	LEU	(chain D and (resid 1 through 26 or (resid 27...	D	D	0 - 262	2 - 264
4	6	HIS	HIS	LEU	LEU	(chain D and (resid 1 through 26 or (resid 27...	D	D	0 - 262	2 - 264

#1: Protein	Xylanase Mass: 29471.631 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482) (bacteria) Gene: BT_1008 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q8A909
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 572 / 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: 1.98 Å³/Da / Density % sol: 37.82 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, hanging drop / Details: 20% PEG 3350, 0.1M NaCl, 0.1M Tris pH 7.5

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SSRF

/ Beamline: BL19U1 / Wavelength: 0.97852 Å

Detector

Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Sep 11, 2020

Radiation

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

Radiation wavelength

Wavelength: 0.97852 Å / Relative weight: 1

Reflection

Resolution: 1.8→50 Å / Num. obs: 83576 / % possible obs: 99.9 % / Redundancy: 6.3 % / R_merge(I) obs: 0.1 / R_pim(I) all: 0.043 / R_rim(I) all: 0.109 / Χ²: 0.933 / Net I/σ(I): 5.6

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
1.9-1.93	5.7	0.574	3579	0.884	0.255	0.63	0.686	99.6
1.93-1.97	5.9	0.452	3513	0.94	0.2	0.495	0.548	99.8
1.97-2.01	5.9	0.4	3538	0.944	0.177	0.439	0.561	100
2.01-2.05	5.9	0.36	3601	0.964	0.16	0.395	0.591	100
2.05-2.09	5.9	0.356	3531	0.959	0.159	0.391	0.768	99.9
2.09-2.14	5.7	0.279	3569	0.971	0.128	0.308	0.648	100
2.14-2.19	6	0.244	3571	0.986	0.108	0.268	0.68	100
2.19-2.25	6.6	0.249	3583	0.984	0.105	0.271	0.878	100
2.25-2.32	6.6	0.192	3546	0.991	0.08	0.208	0.803	100
2.32-2.39	6.6	0.188	3586	0.989	0.079	0.204	0.843	100
2.39-2.48	6.6	0.173	3566	0.987	0.073	0.188	0.864	100
2.48-2.58	6.5	0.156	3563	0.991	0.066	0.169	0.973	100
2.58-2.7	6.2	0.145	3595	0.987	0.064	0.158	1.135	100
2.7-2.84	6.1	0.119	3562	0.994	0.053	0.131	1.149	100
2.84-3.02	6.8	0.109	3586	0.993	0.045	0.119	1.227	100
3.02-3.25	6.8	0.096	3589	0.995	0.04	0.105	1.409	100
3.25-3.58	6.6	0.085	3602	0.996	0.036	0.093	1.327	99.9
3.58-4.09	6	0.077	3615	0.996	0.034	0.084	1.218	100
4.09-5.16	6.7	0.067	3595	0.998	0.028	0.073	1.054	100
5.16-50	6	0.062	3667	0.997	0.028	0.068	1.043	99.2

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Processing

Software

Name	Version	Classification
HKL-2000		data scaling
PHENIX	1.12_2829	refinement
PDB_EXTRACT	3.27	data extraction
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6a6o

6a6o

Resolution: 1.804→28.067 Å / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 1.38 / Phase error: 25.79 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.208	3976	4.76 %
R_work	0.1745	79600	-
obs	0.1761	83576	98.8 %

Solvent computation

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

Displacement parameters

B_iso max: 98.18 Å² / B_iso mean: 38.7626 Å² / B_iso min: 16.32 Å²

Refinement step

Cycle: final / Resolution: 1.804→28.067 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8173	0	0	572	8745
B_iso mean	-	-	-	42.96	-
Num. residues	-	-	-	-	1055

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	8373
X-RAY DIFFRACTION	f_angle_d	0.891	11380
X-RAY DIFFRACTION	f_chiral_restr	0.062	1250
X-RAY DIFFRACTION	f_plane_restr	0.007	1467
X-RAY DIFFRACTION	f_dihedral_angle_d	16.459	4942

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	4868	X-RAY DIFFRACTION	8.864	TORSIONAL
1	2	B	4868	X-RAY DIFFRACTION	8.864	TORSIONAL
1	3	C	4868	X-RAY DIFFRACTION	8.864	TORSIONAL
1	4	D	4868	X-RAY DIFFRACTION	8.864	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 (%)
1.804-1.8256	0.3286	125	0.3018	2248	80
1.8256-1.8487	0.3362	152	0.3011	2835	98
1.8487-1.873	0.2832	129	0.2905	2816	99
1.873-1.8987	0.3222	131	0.2727	2896	99
1.8987-1.9258	0.307	109	0.2643	2823	99
1.9258-1.9545	0.2718	148	0.2461	2855	100
1.9545-1.985	0.3089	135	0.2335	2882	100
1.985-2.0176	0.2414	138	0.2291	2846	100
2.0176-2.0524	0.2624	145	0.2246	2871	100
2.0524-2.0897	0.2831	141	0.2154	2860	100
2.0897-2.1299	0.2471	160	0.199	2856	100
2.1299-2.1733	0.2439	153	0.1951	2847	100
2.1733-2.2205	0.2196	158	0.1886	2803	99
2.2205-2.2722	0.2119	143	0.1787	2854	100
2.2722-2.329	0.2217	158	0.1724	2857	99
2.329-2.3919	0.229	151	0.174	2845	100
2.3919-2.4623	0.2056	127	0.184	2894	100
2.4623-2.5417	0.2196	136	0.1792	2850	100
2.5417-2.6325	0.2415	160	0.186	2877	100
2.6325-2.7378	0.228	147	0.1845	2857	100
2.7378-2.8623	0.203	134	0.184	2877	100
2.8623-3.013	0.2082	149	0.1794	2865	100
3.013-3.2015	0.238	115	0.1719	2917	100
3.2015-3.4483	0.1806	132	0.1556	2890	100
3.4483-3.7946	0.1555	161	0.1472	2861	100
3.7946-4.3419	0.1443	163	0.1298	2899	100
4.3419-5.4637	0.1834	132	0.1307	2898	99
5.4637-28.067	0.1887	144	0.1627	2921	99

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	1.4457	-1.2504	-0.9276	2.5017	-0.1151	1.2017	-0.1581	-0.463	-0.2507	0.1473	0.1938	-0.4412	0.0986	0.2079	0.0319	0.3878	0.0109	-0.1578	0.6241	0.0508	0.4738	5.7675	10.8907	37.6821
2	2.0566	0.0572	0.9681	1.8667	-0.9028	2.3486	0.0894	-0.2671	-0.2422	0.2661	-0.0324	-0.2253	0.1022	0.0086	-0.0868	0.2733	-0.0099	-0.0609	0.3539	0.0235	0.2582	-3.5171	14.8605	32.7938
3	3.8438	-1.6317	-0.7225	3.3997	0.0584	3.3508	-0.0545	-0.1552	0.0541	0.2839	0.014	-0.6564	-0.3703	0.812	0.0835	0.2504	-0.0966	-0.062	0.5834	0.0189	0.3183	5.8765	23.773	28.5381
4	2.1476	0.3139	0.36	1.9144	-0.5027	2.5686	-0.0202	-0.047	0.076	0.0865	-0.0096	-0.2296	-0.2046	0.2357	-0.0053	0.2043	-0.0003	0.0169	0.2397	-0.0135	0.2246	-5.9339	23.988	24.1743
5	1.9703	-0.4905	0.0939	2.4067	0.5019	2.0827	0.0327	0.2074	0.243	0.0019	-0.0153	-0.1589	-0.4047	0.0929	0.0077	0.2572	-0.0231	0.0198	0.2829	0.0164	0.2369	-9.1809	27.1146	21.9675
6	2.2089	0.2071	0.5029	1.858	0.649	2.851	0.005	-0.0184	0.1245	0.0362	-0.011	-0.0341	-0.2838	-0.1761	0.0069	0.2312	0.0149	-0.0057	0.2625	0.0095	0.1987	-15.2737	24.685	21.1523
7	5.8582	1.0872	-0.8631	3.5956	0.0019	6.715	-0.0063	0.4429	-0.5527	-0.4678	0.1446	-0.3697	0.8434	0.3376	-0.0842	0.349	0.0807	-0.0475	0.2915	-0.0517	0.3278	-7.9958	8.5858	15.2253
8	2.4882	-1.2272	-0.5745	2.0721	-0.6206	2.1604	0.0613	-0.4523	-0.2444	0.3311	-0.1027	-0.1815	0.1607	-0.1125	0.1593	0.2672	0.0005	-0.0699	0.5939	0.0682	0.3382	18.3878	9.9764	0.7755
9	2.206	0.6429	-0.1368	2.9658	0.2882	3.4864	0.2926	-0.7823	-0.1843	0.5305	-0.2921	0.0371	0.3082	-0.3966	-0.0194	0.3288	-0.0673	-0.0378	0.7492	0.0717	0.2924	11.0373	12.6527	2.7121
10	3.5718	-0.3141	-0.8454	1.5105	0.7202	3.7502	0.1523	-0.2269	-0.3717	-0.0187	0.0597	-0.079	0.5797	0.1173	-0.0459	0.2758	0.016	-0.0381	0.4408	0.0193	0.3013	16.8286	10.0383	-12.2364
11	1.3577	0.1094	0.3272	1.9509	-0.0819	1.2805	-0.0378	-0.5113	0.0345	0.2498	0.0084	-0.0166	0.0691	-0.3156	0.0246	0.2093	-0.0012	-0.0163	0.4881	-0.0094	0.2362	7.1724	16.6962	-5.6097
12	3.5742	-1.3358	-0.5528	2.5224	0.4642	1.8245	-0.0296	-0.0295	0.011	-0.07	-0.0141	-0.207	-0.0765	0.384	0.0447	0.1793	-0.0211	-0.0162	0.453	0.0001	0.2269	19.9885	22.3031	-9.1769
13	2.9421	-0.154	-0.6324	1.2054	-0.4212	1.7538	-0.0527	-0.2603	-0.0433	0.0217	-0.077	0.062	-0.1561	0.2904	0.0875	0.2019	0.0024	-0.0243	0.3802	-0.0145	0.2278	8.4044	23.3037	-13.8393
14	2.3402	0.1339	-0.273	1.8906	-0.0185	1.4078	-0.0237	0.0486	0.2077	-0.0573	-0.1265	-0.0941	-0.2844	-0.1864	0.1292	0.2521	0.0184	-0.0348	0.3933	-0.0106	0.2434	5.2822	26.6492	-16.2859
15	3.3007	0.1125	0.4123	1.2648	1.2342	3.3576	-0.324	-0.7192	0.9064	-0.0913	-0.1409	0.3384	-0.8671	-0.5499	0.207	0.4443	0.1539	-0.1048	0.626	-0.1825	0.4655	-0.8072	37.3233	-8.0562
16	2.3551	0.3995	1.1776	1.5606	0.508	1.775	-0.073	-0.1046	-0.065	-0.0722	0.0521	0.0723	-0.0861	-0.165	0.0535	0.1581	0.0244	0.0032	0.3308	-0.0167	0.1684	-0.5942	20.2171	-20.5614
17	6.1488	0.3856	-0.3346	2.8699	0.377	6.6246	0.1739	0.1081	-0.4559	-0.2545	0.0618	-0.2617	0.7016	0.4031	-0.1759	0.2875	0.07	-0.0096	0.3435	-0.0166	0.2802	4.9727	7.6248	-21.7865
18	1.3439	0.2834	-1.5564	4.4844	-0.4516	1.8205	0.3145	0.5361	-0.5692	-0.3151	0.0811	0.0092	0.7879	0.096	-0.29	0.6073	0.0836	-0.2172	0.532	-0.1758	0.5684	-31.4501	-3.7562	-14.1878
19	3.645	-0.8082	0.6297	2.4024	0.622	3.3753	0.3405	0.6297	-0.3524	-0.3204	0.2464	-0.334	0.3324	0.6921	-0.3416	0.3315	0.0763	-0.0942	0.6072	-0.1805	0.3687	-26.1059	1.8496	-16.4223
20	1.5983	1.0999	-0.7201	3.1429	-0.7511	2.6534	0.4068	0.0344	-0.7785	0.4918	0.0216	-0.161	0.9486	0.3308	-0.2662	0.5166	-0.0264	-0.208	0.2969	-0.0015	0.4454	-30.8524	-1.7914	-0.9345
21	1.7823	0.0876	1.0684	2.3966	0.6593	1.9149	0.1837	0.3356	-0.271	-0.0764	0.0202	-0.1813	0.1265	0.4907	-0.2295	0.2313	0.0163	-0.0206	0.425	-0.0747	0.2455	-25.1672	8.3441	-9.249
22	1.7801	1.7422	-0.909	5.0858	-2.0292	2.2724	0.0558	0.1848	-0.1742	-0.1682	-0.0386	0.2165	0.168	-0.3409	-0.2213	0.2653	-0.0249	-0.0556	0.448	-0.0303	0.2968	-39.022	7.8504	-6.314
23	2.173	-0.2006	0.1362	1.8123	0.2129	2.178	-0.0651	-0.0564	-0.0998	0.0113	0.0164	0.0475	-0.2322	0.0035	0.0353	0.1776	0.0022	-0.0204	0.3314	-0.0009	0.1652	-29.413	17.8593	-1.1496
24	3.4492	0.5826	0.1127	2.8863	0.4658	4.1373	-0.285	0.3017	0.3581	-0.2659	0.0439	0.1279	-0.9352	0.1715	0.1163	0.5306	-0.057	-0.0546	0.3995	0.0722	0.2469	-28.33	30.2659	-10.2825
25	1.9175	0.0004	1.2218	1.4918	0.1295	2.319	-0.0832	0.0067	0.0406	-0.0361	0.0747	-0.0031	-0.3432	-0.0147	-0.0283	0.244	-0.0089	0.006	0.3288	0.0011	0.1772	-24.0262	20.1706	6.3128
26	3.2594	0.8093	0.3427	2.2764	0.5635	3.1606	0.2113	0.1898	-0.2784	0.1313	0.1711	-0.2651	0.373	0.5938	-0.3025	0.2877	0.0529	-0.0697	0.438	-0.0808	0.3246	-15.6957	6.9923	4.0227
27	2.8259	-0.1315	-0.6657	4.6329	-0.4314	2.6695	0.0438	0.6143	-0.4915	-0.7874	0.0058	0.5217	0.9833	-0.3861	-0.1129	0.6694	-0.1291	-0.1017	0.4643	-0.1206	0.4836	-48.0653	-2.4876	24.4126
28	1.8621	-0.2094	0.6214	2.1337	1.1045	2.6005	-0.0175	0.0206	-0.256	-0.3211	0.1736	0.1218	0.404	-0.1173	-0.1715	0.3733	-0.0751	-0.0539	0.4209	0.0074	0.2896	-41.2302	5.0484	29.2318
29	3.2839	1.8852	-1.7594	3.9553	-1.2464	2.9256	-0.2565	0.009	-0.2343	-0.0403	-0.0606	0.185	0.0059	-0.6193	0.3342	0.3953	-0.037	-0.0866	0.628	-0.01	0.3925	-53.7595	9.2365	32.3736
30	1.8169	0.1763	0.5116	1.9498	0.3761	2.3565	-0.0978	-0.0693	0.1539	-0.202	0.076	0.1168	-0.1868	-0.1612	0.0743	0.2185	-0.0047	-0.0212	0.3566	0.0129	0.1729	-38.2016	19.8333	38.0423
31	4.4684	0.7186	-1.5339	3.2344	-0.0186	4.9564	-0.2433	-0.6385	-0.3943	0.0599	0.2723	0.0277	1.05	-0.236	-0.0572	0.3837	-0.0165	-0.0475	0.3941	0.0617	0.2444	-35.2366	4.3832	47.6059

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 -1 through 24 )	A	-1 - 24
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 25 through 97 )	A	25 - 97
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 98 through 119 )	A	98 - 119
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 120 through 138 )	A	120 - 138
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 139 through 164 )	A	139 - 164
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 165 through 247 )	A	165 - 247
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 248 through 262 )	A	248 - 262
8	X-RAY DIFFRACTION	8	chain 'B' and (resid -1 through 24 )	B	-1 - 24
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 25 through 43 )	B	25 - 43
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 44 through 56 )	B	44 - 56
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 57 through 97 )	B	57 - 97
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 98 through 119 )	B	98 - 119
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 120 through 138 )	B	120 - 138
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 139 through 164 )	B	139 - 164
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 165 through 184 )	B	165 - 184
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 185 through 247 )	B	185 - 247
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 248 through 262 )	B	248 - 262
18	X-RAY DIFFRACTION	18	chain 'C' and (resid -1 through 24 )	C	-1 - 24
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 25 through 43 )	C	25 - 43
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 44 through 56 )	C	44 - 56
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 57 through 97 )	C	57 - 97
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 98 through 119 )	C	98 - 119
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 120 through 164 )	C	120 - 164
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 165 through 184 )	C	165 - 184
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 185 through 232 )	C	185 - 232
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 233 through 262 )	C	233 - 262
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 1 through 24 )	D	1 - 24
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 25 through 97 )	D	25 - 97
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 98 through 119 )	D	98 - 119
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 120 through 247 )	D	120 - 247
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 248 through 262 )	D	248 - 262

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