PDB-9ms4: Crystal structure of an expansin (Xa_EXLX1) from Xanthomonas sacchari

ID or keywords:

Entry

Database: PDB / ID: 9ms4

Title

Crystal structure of an expansin (Xa_EXLX1) from Xanthomonas sacchari

Components

Expansin (Peptidoglycan-binding protein)

Keywords

SUGAR BINDING PROTEIN / bacterial expansin / carbohydrate-binding / cellulose-loosening

Function / homology

: / : / Expansin, cellulose-binding-like domain superfamily / RlpA-like domain superfamily / : / Expansin (Peptidoglycan-binding protein)

Function and homology information

Biological species

Xanthomonas sacchari (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.3 Å

Authors

Smith, C.A. / Buchko, G.W. / Momeni, M.H. / Master, E.R.

Funding support

1items

Citation

Journal: To Be Published
Title: Insights into the action of phylogenetically diverse microbial expansins
Authors: Buchko, G.W. / Smith, C.A. / Momeni, M.H. / Master, E.R.

History

Deposition	Jan 9, 2025	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 21, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9ms4.cif.gz	632.7 KB	Display	PDBx/mmCIF format
PDB format	pdb9ms4.ent.gz		Display	PDB format
PDBx/mmJSON format	9ms4.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ms/9ms4 ftp://data.pdbj.org/pub/pdb/validation_reports/ms/9ms4	HTTPS FTP

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Related structure data

Related structure data	9ms5C C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Expansin (Peptidoglycan-binding protein)

B: Expansin (Peptidoglycan-binding protein)

C: Expansin (Peptidoglycan-binding protein)

D: Expansin (Peptidoglycan-binding protein)

E: Expansin (Peptidoglycan-binding protein)

F: Expansin (Peptidoglycan-binding protein)

G: Expansin (Peptidoglycan-binding protein)

H: Expansin (Peptidoglycan-binding protein)

hetero molecules

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

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	201.205, 47.884, 201.435
Angle α, β, γ (deg.)	90.00, 90.17, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Expansin (Peptidoglycan-binding protein) / Xs_EXLX1 Mass: 22460.193 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xanthomonas sacchari (bacteria) / Gene: FHR56_002727 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A7X0FIU8
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-A1BNY / 2-hydroxy-3,5-dinitrobenzoic acid / 3,5-Dinitrosalicylic acid / DNS / DNSA Mass: 228.116 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₇H₄N₂O₇
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 262 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
Has protein modification	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: 2.7 Å³/Da / Density % sol: 54.45 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.05 M Hepes pH 6.8, PEG 4000, silver bullet #1

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.97946 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Sep 1, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97946 Å / Relative weight: 1
Reflection	Resolution: 2.3→90.11 Å / Num. obs: 85530 / % possible obs: 99 % / Redundancy: 7 % / CC_1/2: 0.994 / R_pim(I) all: 0.092 / R_rim(I) all: 0.178 / Net I/σ(I): 7.2
Reflection shell	Resolution: 2.3→2.34 Å / Num. unique obs: 4196 / CC_1/2: 0.572 / R_pim(I) all: 0.783

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Processing

Software

Name	Version	Classification
PHENIX	(1.21.2_5419: ???)	refinement
autoPROC		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.3→90.11 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.29 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2398	4433	5.19 %
R_work	0.1882	-	-
obs	0.1908	85430	98.89 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.3→90.11 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12644	0	88	262	12994

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	13038
X-RAY DIFFRACTION	f_angle_d	0.932	17804
X-RAY DIFFRACTION	f_dihedral_angle_d	16.088	4598
X-RAY DIFFRACTION	f_chiral_restr	0.055	1944
X-RAY DIFFRACTION	f_plane_restr	0.007	2344

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.3-2.33	0.3451	140	0.2925	2608	X-RAY DIFFRACTION	98
2.33-2.35	0.3564	140	0.2911	2726	X-RAY DIFFRACTION	100
2.35-2.38	0.3507	141	0.2805	2691	X-RAY DIFFRACTION	99
2.38-2.41	0.3294	144	0.2737	2693	X-RAY DIFFRACTION	100
2.41-2.45	0.3243	147	0.2769	2653	X-RAY DIFFRACTION	100
2.45-2.48	0.3741	138	0.2793	2733	X-RAY DIFFRACTION	99
2.48-2.51	0.3148	144	0.2616	2723	X-RAY DIFFRACTION	100
2.51-2.55	0.2994	151	0.2572	2633	X-RAY DIFFRACTION	100
2.55-2.59	0.3249	144	0.2541	2700	X-RAY DIFFRACTION	100
2.59-2.63	0.3213	156	0.2342	2715	X-RAY DIFFRACTION	100
2.63-2.68	0.2715	146	0.2147	2707	X-RAY DIFFRACTION	99
2.68-2.73	0.2834	143	0.2255	2692	X-RAY DIFFRACTION	100
2.73-2.78	0.2979	160	0.2255	2675	X-RAY DIFFRACTION	100
2.78-2.84	0.3017	144	0.2263	2666	X-RAY DIFFRACTION	97
2.84-2.9	0.2878	136	0.2247	2542	X-RAY DIFFRACTION	95
2.9-2.97	0.257	178	0.2226	2712	X-RAY DIFFRACTION	99
2.97-3.04	0.2714	117	0.2208	2714	X-RAY DIFFRACTION	100
3.04-3.12	0.2786	143	0.2183	2707	X-RAY DIFFRACTION	100
3.12-3.21	0.28	159	0.2044	2723	X-RAY DIFFRACTION	100
3.21-3.32	0.2828	175	0.2165	2678	X-RAY DIFFRACTION	100
3.32-3.44	0.2501	123	0.1973	2790	X-RAY DIFFRACTION	99
3.44-3.57	0.2637	124	0.1886	2699	X-RAY DIFFRACTION	100
3.57-3.74	0.2079	176	0.1827	2707	X-RAY DIFFRACTION	99
3.74-3.93	0.1964	138	0.1619	2725	X-RAY DIFFRACTION	99
3.93-4.18	0.1899	133	0.1439	2651	X-RAY DIFFRACTION	97
4.18-4.5	0.168	171	0.1341	2651	X-RAY DIFFRACTION	97
4.5-4.96	0.1875	146	0.1382	2763	X-RAY DIFFRACTION	100
4.96-5.67	0.1884	129	0.1443	2790	X-RAY DIFFRACTION	100
5.68-7.15	0.2134	171	0.1615	2781	X-RAY DIFFRACTION	100
7.15-90.11	0.2024	176	0.1486	2749	X-RAY DIFFRACTION	94

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	-0.0326	-0.2057	0.0582	0.9763	-0.4068	2.0118	-0.0204	-0.111	-0.3849	-0.108	0.0667	0.0241	0.0434	-0.2507	0.0007	0.3763	-0.0103	-0.0154	0.5591	0.0333	0.4571	-13.3373	29.4866	89.1633
2	1.3635	-1.1924	0.3302	1.0763	0.1634	1.6963	-0.1584	-0.1909	0.0359	0.1509	0.1597	0.3765	0.1651	-0.1453	-0.0003	0.5042	-0.0317	-0.0045	0.4509	0.0223	0.4176	-13.115	26.5269	86.8489
3	0.6001	0.0339	-0.6399	0.3527	-0.1956	0.5922	0.1013	-0.328	0.1535	0.3972	-0.1158	0.3314	0.0675	-0.1694	0.0002	0.5052	0.0505	0.0298	0.5334	0.0419	0.5253	-14.9078	30.494	87.9143
4	0.351	0.3152	-0.0751	0.5859	-0.2566	0.6503	-0.2626	-0.2883	0.023	0.5678	0.3319	0.2912	0.0165	-0.5681	0.0001	0.5524	0.1185	0.0466	0.7242	0.0661	0.4826	-18.3957	30.3822	96.0608
5	0.7167	-0.0372	0.7591	1.1683	-0.1065	0.6679	0.055	0.0363	-0.0479	0.0844	-0.0553	-0.2227	0.0971	0.0162	-0.0001	0.4454	-0.0269	-0.052	0.417	0.0045	0.4759	-5.839	17.4569	73.4397
6	0.4575	-0.0537	0.4379	0.6231	0.4037	0.605	0.0068	0.205	0.3023	-0.3309	0.0445	-0.4299	-0.1641	-0.0015	-0.0001	0.5415	-0.0532	0.0215	0.4515	-0.0088	0.4914	-1.1511	21.3164	66.8436
7	1.4886	-0.4838	-0.0099	1.5149	0.5301	0.2196	0.1402	0.3283	-0.0682	-0.1277	0.032	-0.3003	0.3156	0.4937	0.0015	0.4614	0.0129	-0.0166	0.365	0.003	0.4243	-2.2043	15.2194	70.8906
8	0.7316	0.1175	-0.2198	0.536	-0.2475	0.1244	-0.0375	0.1628	-0.1265	0.2661	0.3435	-0.1607	0.2124	0.0432	0.001	0.3999	0.0348	-0.1412	0.4117	0.0521	0.5222	-5.3073	10.6297	78.5014
9	0.5144	0.8599	0.2911	1.2657	-0.0703	1.8961	-0.1091	0.2956	0.0941	-0.0385	-0.1132	-0.1392	-0.0019	0.2369	-0.0002	0.3423	-0.0445	-0.0217	0.4943	0.0449	0.3883	15.3096	50.8443	12.9888
10	1.5	0.0686	0.9445	0.497	-0.3544	0.8052	0.0499	0.3962	0.0776	-0.0422	0.0301	-0.0928	-0.161	-0.0472	-0.0001	0.3467	-0.0408	0.0024	0.3679	0.0407	0.3859	9.9974	51.293	10.9969
11	0.2477	-0.0317	-0.446	0.4686	-0.0177	0.7034	0.2296	0.1738	0.2102	-0.1247	-0.1069	-0.5072	-0.1759	0.2351	-0.0002	0.4133	-0.0673	-0.0724	0.5514	0.0102	0.4817	15.2991	53.8627	12.0589
12	0.37	-0.5981	0.4379	0.8575	-0.7567	0.5375	0.0404	0.1669	0.2932	-0.5962	0.087	-0.0859	-0.1115	0.2856	-0	0.3995	-0.0555	0.015	0.5308	0.0059	0.4408	18.3607	53.7499	3.7266
13	0.5838	-0.8609	0.7569	1.4249	-0.7772	0.8277	-0.0357	0.0046	0.0704	0.1192	-0.155	0.0193	-0.2016	0.2824	-0.0002	0.3732	-0.0566	-0.0152	0.3632	0.0036	0.4254	6.9823	40.9237	27.0042
14	1.277	-0.0122	1.3297	0.8199	-0.0571	1.5663	-0.0416	-0.0024	-0.04	0.215	0.1016	0.2225	-0.0951	0.0032	-0.0002	0.3493	-0.0415	-0.0082	0.3953	0.0298	0.4135	3.102	41.6548	31.6599
15	0.5181	-0.1115	-0.1063	0.5582	-0.1755	0.0873	0.1976	0.1636	-1.2857	0.1265	0.5061	0.3473	-0.4264	0.4442	0.0112	0.3795	-0.0447	-0.0578	0.4149	-0.0181	0.5388	6.0595	34.0538	21.9585
16	1.481	0.3891	0.4236	0.8249	-0.1392	0.1744	-0.1486	0.2041	0.1045	-0.0665	0.2335	0.1078	0.1585	-0.1021	-0.0001	0.4565	-0.0053	0.0156	0.5649	0.0334	0.4421	-38.3154	41.0076	36.8509
17	0.9076	-0.1134	0.4724	1.5241	-1.2578	0.8445	-0.2277	0.1748	-0.1893	-0.0926	0.1454	0.2731	0.0928	-0.0318	0	0.46	0.0096	-0.0088	0.4226	-0.0387	0.4217	-35.9821	38.0413	37.0077
18	0.7251	0.1512	0.5918	0.3368	-0.0564	0.4172	0.1521	0.3537	0.2656	-0.7188	-0.1119	0.1532	-0.0171	-0.3078	0.0001	0.5248	-0.0203	-0.0092	0.5453	0.0611	0.5517	-37.1277	41.9502	35.196
19	1.4882	0.0082	0.1263	0.4632	0.3162	0.4533	-0.1389	0.2452	0.0199	-0.1382	0.2982	0.6213	0.0797	-0.2843	-0.0002	0.4646	-0.0373	-0.0358	0.5485	0.0283	0.5453	-45.3732	41.7162	31.9265
20	1.1714	-1.2104	0.112	1.6502	0.0171	1.111	0.0312	0.1597	-0.1291	-0.0421	-0.0803	0.0177	-0.0874	0.0032	0	0.427	0.0061	0.0368	0.3658	0.0333	0.4138	-21.4215	30.6387	45.3292
21	0.7363	-0.4799	0.3068	1.2552	0.5476	0.8258	-0.1821	-0.2994	-0.0726	0.5609	0.0763	-0.2417	-0.0887	0.2619	-0	0.3813	0.0292	0.0909	0.406	0.032	0.4395	-20.7219	28.5518	50.8987
22	0.0351	-0.0064	-0.0653	0.0003	0.0287	0.1587	-0.4344	-0.2018	-0.1131	0.0369	0.1629	-0.4752	-0.5251	0.3295	-0.0025	0.523	0.0648	0.1015	0.417	0.0684	0.4624	-8.1897	26.2286	38.5266
23	0.0832	0.0904	0.0436	0.2065	0.2779	0.3864	-0.632	0.7644	-0.9134	-0.2581	0.1141	0.0446	0.534	-0.2039	-0.0029	0.5878	0.0107	0.0434	0.4215	0.0352	0.5035	-27.3882	22.2698	44.893
24	1.7736	-0.1454	-0.0202	0.8011	0.9288	0.7511	0.0118	-0.2587	0.1533	0.0932	-0.0583	0.1189	0.1943	0.2496	0.0001	0.4002	-0.0715	-0.0299	0.5321	0.0135	0.4484	36.3725	15.8464	63.3894
25	0.638	-0.4109	0.5769	0.8203	-0.3777	0.3985	-0.092	-0.2266	-0.5344	0.4805	0.1241	-0.2784	0.0474	0.4166	0.0006	0.4155	-0.0308	-0.0243	0.6107	-0.0484	0.4905	43.5878	14.3338	65.2065
26	0.6742	0.4787	0.4056	0.3486	0.3058	0.2402	-0.1918	-0.4612	0.2322	0.0551	0.0932	-0.645	-0.4037	0.25	0.0019	0.5463	-0.0966	0.0795	0.5742	-0.0678	0.5545	41.4297	20.5439	68.5992
27	1.0809	-0.2369	0.1611	0.7533	0.0307	0.5331	0.2219	-0.4333	-0.0906	0.182	-0.1399	-0.2458	0.177	0.0131	-0	0.4415	-0.0484	0.0346	0.5452	-0.0036	0.4297	44.9375	13.8832	64.4434
28	0.5897	0.2179	-0.6499	1.4375	-0.4295	0.6667	0.1659	-0.0069	0.2328	0.0429	-0.1236	0.0843	0.0658	0.084	0.0003	0.4544	-0.0194	-0.0135	0.4204	-0.0496	0.4182	21.5972	6.4392	56.4613
29	0.2801	0.393	-0.4169	1.3224	-0.3858	0.6194	0.0186	-0.1416	0.1014	-0.381	-0.1384	0.1179	-0.4133	-0.0596	-0.0003	0.4551	-0.0036	-0.0418	0.4325	-0.0426	0.395	17.1854	9.0941	52.245
30	0.5036	-0.3989	0.0231	0.6965	0.4888	0.6205	-0.2293	1.0578	-0.2544	-0.2974	0.226	-0.2919	0.2525	-0.0637	0.0004	0.4661	-0.0463	-0.0296	0.4192	0.0027	0.3569	27.3087	3.3284	48.4463
31	0.3231	0.8256	0.1136	2.0995	0.7189	1.1046	0.0277	0.2975	0.1566	0.0418	-0.0609	-0.2005	0.2562	-0.0713	-0.0002	0.3878	-0.0013	-0.013	0.3631	-0.0104	0.4663	20.7367	0.2241	58.9171
32	0.9349	-0.0099	1.3474	1.4204	-0.0418	1.6758	0.0758	-0.1983	-0.0359	0.1822	0.0049	0.037	-0.3474	0.1429	-0	0.5961	-0.2146	0.0534	0.5782	-0.0552	0.4504	14.1277	44.7777	88.1717
33	0.696	0.2355	-0.634	1.2472	0.1278	0.5086	0.3857	-0.3353	0.0636	0.0085	0.0513	-0.039	-0.1661	0.4006	-0.0005	0.6944	-0.2395	0.0453	0.6023	-0.0472	0.4919	20.3733	45.2424	86.4472
34	0.2629	0.4915	0.0039	0.7769	-0.0073	0.8145	-0.0427	0.1335	0.0974	0.5457	-0.1623	0.3647	-0.7653	0.4078	-0.0004	0.7993	-0.212	0.0473	0.5929	-0.0234	0.5115	15.0592	46.8039	92.2849
35	1.2342	-0.4355	0.8341	0.68	-0.8421	0.9161	0.0249	-0.2469	0.012	0.197	-0.2217	0.141	-0.1903	0.2463	0.0001	0.66	-0.1294	0.0672	0.5728	0.0356	0.416	14.4158	40.1849	83.736
36	1.4185	-0.4585	-0.7824	1.8224	-0.5533	0.5364	0.0758	0.0009	0.0168	-0.1386	-0.0672	-0.0624	0.0223	0.1886	0	0.4773	-0.0388	0.0348	0.4952	-0.0168	0.4643	13.9887	35.2043	68.3368
37	0.7627	-0.0614	1.4134	1.735	-0.3043	2.5366	0.0492	0.2051	-0.1989	-0.0153	-0.065	-0.0359	-0.6149	-0.1794	0.0002	0.5394	0.0827	0.008	0.4722	-0.0291	0.396	-13.6053	20.5084	13.2304
38	1.0993	0.2643	-0.4514	0.825	-0.5558	1.7955	0.0907	0.1099	-0.0053	-0.1156	-0.0135	0.1025	-0.3947	-0.3948	-0.0001	0.6286	0.1222	0.0139	0.4668	0.0081	0.4474	-16.8619	21.74	11.728
39	0.8245	-0.4058	0.5749	0.3934	0.0469	0.773	-0.1394	0.2665	0.3168	-0.1466	0.3108	-0.1554	-0.5936	-0.6222	-0	0.7699	0.1298	0.0344	0.6266	0.0025	0.5181	-20.5827	24.4999	4.6731
40	1.229	-1.3047	-0.4629	3.1172	0.8285	0.9045	-0.0403	-0.0264	0.0066	0.1401	-0.0238	0.0147	-0.0854	-0.0792	-0.0001	0.4359	0.0365	0.0505	0.3809	0.0595	0.3921	-10.7171	12.4823	32.5396
41	0.5841	0.6972	-0.1558	0.809	-0.0973	0.36	0.0236	-0.7236	0.0915	0.3686	0.083	0.0667	0.0939	-0.5071	0.0003	0.3448	0.059	0.0341	0.4567	0.0299	0.5913	-19.674	9.2034	33.184
42	0.848	-0.584	-0.6894	1.4698	0.0725	0.6611	0.2828	0.0109	-0.4476	0.2371	-0.037	-0.1492	0.15	0.1127	0.0003	0.4235	-0.0116	-0.0262	0.3636	0.0241	0.4419	-7.5317	5.8188	30.5617
43	1.4937	0.2446	-1.3319	0.1708	-0.1621	1.098	0.0454	-0.1193	0.5405	-0.0349	0.0782	-0.1313	0.3116	-0.3093	-0.0002	0.4739	-0.0648	-0.0561	0.5239	-0.0642	0.6767	-37.7561	11.3093	65.92
44	2.7296	-0.0299	0.9012	1.1483	0.5363	0.2907	-0.031	-0.4505	0.29	0.089	-0.1336	0.1423	0.2705	-0.1697	-0	0.5172	-0.044	0.025	0.5237	-0.1007	0.5615	-37.4918	9.2758	65.6169
45	0.7628	0.045	0.1011	0.8008	0.4665	0.7603	0.0327	-0.066	0.1261	0.0596	-0.1933	0.3096	0.1113	-0.3001	-0.0009	0.544	-0.0194	0.063	0.4883	-0.039	0.5498	-32.2544	4.4119	64.195
46	0.7166	0.7731	0.6727	3.2192	0.528	0.7004	0.1009	-0.0656	-0.0306	0.2385	-0.1324	-0.2309	-0.0196	-0.0265	0.0001	0.5169	-0.01	-0.0454	0.4459	0.0504	0.3744	-15.7158	2.2623	62.8605
47	1.6367	0.7476	0.8448	2.1403	0.3889	1.0567	0.1041	-0.2145	-0.1131	0.2867	-0.1837	-0.1248	0.0106	0.1864	0.0001	0.591	0.0063	-0.0253	0.3767	0.0594	0.4465	-18.3208	-4.2258	64.0857
48	1.707	0.1527	-0.8522	2.2041	-0.1855	0.3884	0.1328	0.108	0.4401	0.204	-0.1546	-0.1877	-0.2615	0.1425	0.0002	0.4033	-0.018	-0.0219	0.5091	0.0799	0.57	38.1264	32.1544	35.8319
49	0.3555	0.4538	0.4511	1.2205	0.675	0.5382	-0.0744	-0.2948	0.5927	-0.4251	0.062	0.2041	0.175	0.4561	0.0003	0.4961	-0.08	0.0155	0.5396	0.1272	0.4909	36.1427	32.5723	29.6775
50	0.8977	-0.2304	0.4361	0.9014	-0.3905	0.2456	-0.3012	0.1775	0.4584	0.7664	0.0477	-0.4576	-0.0628	0.1528	-0.0002	0.5036	-0.0265	-0.0739	0.4915	0.1118	0.6641	42.1523	34.2203	34.7524
51	0.6553	0.1272	-0.5244	0.3222	-0.0867	0.5341	-0.1527	0.8516	0.3754	-0.1966	0.1225	-0.4144	-0.4416	-0.0155	0.0007	0.436	0.006	-0.0332	0.7251	0.1592	0.7725	46.8128	36.1875	28.9492
52	0.8592	0.3898	0.0796	3.6105	-0.5977	1.1779	0.1725	0.2545	-0.0508	-0.1693	-0.2051	0.1634	-0.1273	0.0869	0.0002	0.4196	-0.0328	-0.057	0.4508	-0.0159	0.4091	20.1303	24.1612	37.7962
53	0.3489	-0.288	0.558	2.2439	0.0855	2.7722	-0.0833	0.0431	-0.105	-0.0897	0.0496	0.2416	0.0835	-0.1961	0.0001	0.4172	-0.0659	-0.0289	0.4083	-0.0308	0.4575	17.9888	20.1132	37.5961

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 29 through 52 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 53 through 92 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 93 through 109 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 110 through 135 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 136 through 174 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 175 through 198 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 199 through 226 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 227 through 237 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 29 through 71 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 72 through 92 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 93 through 109 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 110 through 135 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 136 through 174 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 175 through 226 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 227 through 237 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 29 through 52 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 53 through 92 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 93 through 109 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 110 through 135 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 136 through 188 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 189 through 215 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 216 through 226 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 227 through 237 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 29 through 83 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 84 through 102 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 103 through 118 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 119 through 143 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 144 through 174 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 175 through 198 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 199 through 215 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 216 through 237 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 31 through 71 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 72 through 92 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 93 through 120 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 121 through 154 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 155 through 237 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 31 through 71 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 72 through 120 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 121 through 135 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 136 through 198 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 199 through 215 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 216 through 237 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 31 through 52 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 53 through 120 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 121 through 154 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 155 through 198 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 199 through 237 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 31 through 71 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 72 through 92 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 93 through 120 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 121 through 135 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 136 through 188 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 189 through 237 )

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