PDB-5wab: Crystal Structure of Bifidobacterium adolescentis GH3 beta-glucosidase

ID or keywords:

Entry

Database: PDB / ID: 5wab

Title

Crystal Structure of Bifidobacterium adolescentis GH3 beta-glucosidase

Components

Putative beta-glucosidase

Keywords

HYDROLASE / GH3 / beta-glucosidase / Bifidobacterium / adolescentis

Function / homology

Function and homology information

hydrolase activity, hydrolyzing O-glycosyl compounds / carbohydrate metabolic process
Similarity search - Function

Biological species

Bifidobacterium adolescentis (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.45 Å

Authors

Florindo, R.N. / Nascimento, A.S. / Polikarpov, I.

Citation

Journal: Biochimie / Year: 2018
Title: Structural and biochemical characterization of a GH3 beta-glucosidase from the probiotic bacteria Bifidobacterium adolescentis.
Authors: Florindo, R.N. / Souza, V.P. / Manzine, L.R. / Camilo, C.M. / Marana, S.R. / Polikarpov, I. / Nascimento, A.S.

History

Deposition	Jun 26, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 4, 2018	Provider: repository / Type: Initial release
Revision 1.1	Apr 25, 2018	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title
Revision 1.2	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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5wab.cif.gz	1007.6 KB	Display	PDBx/mmCIF format
PDB format	pdb5wab.ent.gz	841.3 KB	Display	PDB format
PDBx/mmJSON format	5wab.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/wa/5wab ftp://data.pdbj.org/pub/pdb/validation_reports/wa/5wab	HTTPS FTP

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Related structure data

Related structure data	2x40S S: Starting model for refinement
Similar structure data	1o7m-d 1gjw-d 1o7w-d 1k9d-d 1gju-d 2epl-d 6wpc-4 4hkv-d 1fvh-d 1mqp-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

2x40S

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Putative beta-glucosidase

B: Putative beta-glucosidase

C: Putative beta-glucosidase

D: Putative beta-glucosidase

hetero molecules

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

1

A: Putative beta-glucosidase

hetero molecules

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

2

B: Putative beta-glucosidase

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

3

C: Putative beta-glucosidase

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

4

D: Putative beta-glucosidase

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

Unit cell

Length a, b, c (Å)	94.610, 96.430, 106.770
Angle α, β, γ (deg.)	87.76, 89.11, 61.00
Int Tables number	1
Space group name H-M	P1

#1: Protein	Putative beta-glucosidase Mass: 81194.719 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bifidobacterium adolescentis (strain ATCC 15703 / DSM 20083 / NCTC 11814 / E194a) (bacteria) Strain: ATCC 15703 / DSM 20083 / NCTC 11814 / E194a / Gene: BAD_1194 / Plasmid: pETTRXA-1a/LIC Production host: Escherichia coli str. K-12 substr. DH10B (bacteria) References: UniProt: A1A2P2
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1402 / 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: 2.62 Å³/Da / Density % sol: 53.04 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 0.1 M HEPES pH 8.5, 0.2 M sodium chloride, 29% PEG 3350, 3% glycerol

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU ULTRAX 18 / Wavelength: 1.5418 Å
Detector	Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Dec 5, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.45→48.4 Å / Num. obs: 103722 / % possible obs: 85.52 % / Redundancy: 4 % / R_merge(I) obs: 0.118 / R_pim(I) all: 0.118 / Net I/σ(I): 10.5
Reflection shell	Resolution: 2.45→2.538 Å / Redundancy: 3.6 % / R_merge(I) obs: 0.594 / Mean I/σ(I) obs: 1.9 / Num. unique obs: 8470 / CC_1/2: 0.63 / R_pim(I) all: 0.594 / % possible all: 69.65

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Processing

Software

Name	Version	Classification
PHENIX	(1.12_2829: ???)	refinement
XDS		data reduction
PHASER		phasing
XDS		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2X40

2x40

Resolution: 2.45→44.511 Å / SU ML: 0.3 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 23.12 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.234	5227	5.04 %
R_work	0.1949	-	-
obs	0.1969	103704	85.53 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.45→44.511 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20359	0	6	1402	21767

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	20824
X-RAY DIFFRACTION	f_angle_d	0.674	28377
X-RAY DIFFRACTION	f_dihedral_angle_d	10.223	12281
X-RAY DIFFRACTION	f_chiral_restr	0.048	3166
X-RAY DIFFRACTION	f_plane_restr	0.005	3740

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 (%)
2.45-2.4779	0.3012	154	0.2526	2655	X-RAY DIFFRACTION	68
2.4779-2.507	0.3112	125	0.2636	2658	X-RAY DIFFRACTION	71
2.507-2.5376	0.3157	138	0.2661	2740	X-RAY DIFFRACTION	70
2.5376-2.5697	0.3132	167	0.2582	2772	X-RAY DIFFRACTION	73
2.5697-2.6035	0.3011	151	0.2493	2776	X-RAY DIFFRACTION	72
2.6035-2.6392	0.2819	163	0.2433	2841	X-RAY DIFFRACTION	75
2.6392-2.6769	0.2643	151	0.2484	2913	X-RAY DIFFRACTION	75
2.6769-2.7168	0.287	156	0.2401	2927	X-RAY DIFFRACTION	77
2.7168-2.7593	0.2452	160	0.2332	2939	X-RAY DIFFRACTION	76
2.7593-2.8045	0.2883	174	0.2416	3041	X-RAY DIFFRACTION	80
2.8045-2.8528	0.2528	149	0.2262	3121	X-RAY DIFFRACTION	80
2.8528-2.9047	0.2881	159	0.2333	3147	X-RAY DIFFRACTION	83
2.9047-2.9606	0.2767	187	0.2313	3228	X-RAY DIFFRACTION	84
2.9606-3.021	0.2879	185	0.2375	3236	X-RAY DIFFRACTION	85
3.021-3.0867	0.2625	178	0.2308	3355	X-RAY DIFFRACTION	88
3.0867-3.1584	0.276	186	0.2166	3428	X-RAY DIFFRACTION	89
3.1584-3.2374	0.262	178	0.2023	3479	X-RAY DIFFRACTION	90
3.2374-3.3249	0.2265	183	0.1995	3512	X-RAY DIFFRACTION	92
3.3249-3.4227	0.2309	178	0.1872	3530	X-RAY DIFFRACTION	92
3.4227-3.5331	0.2268	166	0.1858	3585	X-RAY DIFFRACTION	93
3.5331-3.6594	0.1964	194	0.1782	3640	X-RAY DIFFRACTION	94
3.6594-3.8058	0.2024	193	0.1672	3611	X-RAY DIFFRACTION	94
3.8058-3.9789	0.2251	165	0.1649	3661	X-RAY DIFFRACTION	95
3.9789-4.1885	0.1812	177	0.1635	3662	X-RAY DIFFRACTION	95
4.1885-4.4507	0.1998	190	0.1578	3685	X-RAY DIFFRACTION	95
4.4507-4.794	0.1902	189	0.1519	3642	X-RAY DIFFRACTION	96
4.794-5.2758	0.2019	207	0.169	3676	X-RAY DIFFRACTION	96
5.2758-6.0376	0.2172	204	0.1789	3671	X-RAY DIFFRACTION	96
6.0376-7.6005	0.2173	192	0.1901	3694	X-RAY DIFFRACTION	96
7.6005-44.5184	0.2163	228	0.1871	3652	X-RAY DIFFRACTION	96

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	1.1134	-0.4664	-0.3799	2.3743	0.5016	1.8985	0.0711	-0.3527	-0.052	0.3195	-0.0609	-0.1576	0.0006	0.2366	-0.0754	0.318	-0.0382	-0.0304	0.3112	-0.0046	0.2439	-8.5287	-48.0627	27.4303
2	2.3953	-0.9551	-0.6889	1.5476	1.4687	2.1712	0.1802	-0.2988	0.2202	-0.0776	-0.0523	-0.3474	-0.2643	0.2818	-0.0805	0.2115	-0.0575	0.0136	0.2499	-0.0046	0.2874	-11.3864	-29.6279	32.9132
3	0.4007	-0.0991	-0.6714	0.3263	0.4673	0.7113	0.0391	-0.0242	-0.0629	0.0618	0.0472	-0.0204	-0.0378	0.1131	-0.0504	0.231	0.0534	-0.055	0.1614	0.0126	0.2341	-25.3332	-34.1422	38.1397
4	1.5065	0.6013	-0.9234	0.344	-0.1786	0.6217	0.1455	-0.0565	-0.157	0.0275	-0.0834	-0.0977	-0.1111	-0.0214	-0.0735	0.2417	0.0305	-0.043	0.1869	0.0275	0.1752	-27.4092	-39.9188	34.0383
5	1.9578	0.8231	-0.7757	1.8012	0.3913	1.3815	-0.0468	0.0544	-0.2226	-0.0666	-0.0378	-0.0974	-0.0066	-0.1743	0.0836	0.1853	0.0489	-0.0164	0.1601	0.0145	0.1399	-29.2803	-43.4419	26.843
6	1.1453	0.566	0.0522	1.3709	0.4179	1.6076	0.0597	-0.2457	-0.1467	0.306	0.0331	-0.2721	0.3312	0.0693	-0.0575	0.2088	0.0146	-0.0478	0.2095	0.0512	0.2482	-21.1527	-58.1899	27.93
7	1.986	1.9536	-0.2625	5.6961	-1.4653	1.8637	-0.0814	0.4486	-0.034	-0.6012	0.2562	-0.0939	0.3292	0.0791	-0.1782	0.2621	0.0384	-0.0212	0.2691	0.0006	0.194	-25.0608	-59.2464	16.0042
8	0.8013	-0.0099	0.0693	1.508	1.4648	2.1743	0.174	-0.1653	0.0761	-0.0343	0.2054	-0.6109	-0.3451	0.3381	-0.3272	0.2985	-0.0814	0.0733	0.2545	-0.0554	0.2944	-7.0339	-31.7854	28.1533
9	1.9367	0.2747	0.8855	4.2404	0.746	3.2779	0.3241	-0.4817	0.3471	0.3372	-0.2258	-0.1949	-0.3048	0.1467	-0.1961	0.3574	-0.0501	0.0201	0.3006	-0.069	0.2827	-17.3969	-8.9548	54.236
10	1.5651	-0.9101	0.0819	0.7524	0.4177	3.6781	0.2179	-0.1733	0.1677	-0.1652	0.2703	-0.1864	0.1143	0.5937	-0.2929	0.2658	-0.0489	-0.0617	0.3788	-0.0111	0.4174	-7.1787	-28.4146	51.4168
11	1.8626	0.4689	-1.3853	1.9509	-0.863	1.9611	-0.0216	-0.0757	0.3519	-0.0245	0.0894	-0.9982	-0.0958	0.377	-0.1227	0.4237	-0.1331	0.0664	0.4551	-0.0531	0.5205	-1.8128	-17.4298	53.2498
12	3.4765	0.9812	1.0048	0.3741	-0.319	2.0034	0.2366	-0.7463	0.0879	0.4656	-0.2405	-0.185	-0.3024	0.0803	-0.0359	0.4589	-0.1334	-0.0524	0.4204	-0.0073	0.2673	-15.4769	-25.7534	63.5064
13	1.0678	-0.1347	-0.1485	2.5363	1.4217	2.0566	0.122	-0.1711	0.0322	0.421	-0.1243	-0.4381	0.0741	-0.3523	-0.0238	0.2483	-0.0121	0.0179	0.292	-0.0621	0.2893	-21.3845	-23.12	54.0884
14	0.3091	-0.1007	0.0487	0.5589	0.214	0.6345	0.0908	-0.2234	0.085	0.1522	-0.0208	-0.1062	-0.2099	0.0915	-0.0353	0.2458	-0.0057	-0.015	0.2225	-0.0093	0.2052	-30.7891	-26.9859	46.9914
15	2.8293	1.0989	1.372	1.1429	0.7323	3.3882	0.3534	0.3623	0.5195	0.0579	0.171	-0.2897	-0.6225	0.0704	-0.3683	0.4754	0.0893	0.0537	0.3071	0.0007	0.5326	-35.4124	-7.9675	30.0423
16	0.2751	-0.1164	-0.5209	0.1527	0.1702	1.0881	0.0649	-0.0918	0.1005	0.3619	0.1515	-0.2154	-0.3138	0.0029	0.0174	0.4325	0.0691	-0.0631	0.3181	0.1506	0.2613	-39.6233	-15.0374	22.4548
17	1.9344	1.0839	-0.064	1.5487	-0.1797	1.5919	0.2534	-0.0361	0.3679	0.0262	-0.1338	-0.0129	-0.41	-0.0257	-0.145	0.3598	0.0919	0.0427	0.1717	0.0042	0.2899	-32.4678	-15.2194	35.074
18	8.1693	6.6862	4.3995	7.2455	1.9027	3.9092	-0.4199	0.3399	0.7118	-0.5061	1.0344	0.1259	-0.8425	0.3003	-0.2534	0.3596	-0.0586	0.1053	0.3009	-0.1338	0.5215	-27.5903	-7.8265	28.1024
19	1.2586	-0.2879	0.695	1.6338	-0.4603	1.3007	0.0896	-0.0115	0.1349	-0.3297	-0.0145	0.1613	-0.0719	-0.081	-0.0673	0.2419	0.0643	0.0428	0.2029	0.0125	0.1765	-43.7937	-23.4112	29.5966
20	3.0263	1.1298	-1.1036	0.8459	-0.4767	0.3684	-0.2951	0.2885	-0.599	0.015	0.2346	0.157	0.2385	-0.7369	0.0326	0.7122	-0.0181	0.0425	0.5651	-0.0003	0.3678	-59.0132	-33.8663	22.3791
21	2.2583	-1.8244	-0.4205	1.8278	-0.8312	3.6107	0.1927	0.0178	0.0257	-0.466	0.4846	-0.6069	-0.5825	0.2025	-0.586	0.2951	-0.0437	0.0128	0.298	-0.0625	0.5603	60.0294	28.6815	-8.0811
22	1.5728	0.1197	-0.2815	1.3348	0.6592	0.5859	-0.0546	0.1684	0.0379	-0.1811	0.1909	-0.2761	-0.1273	0.1646	-0.129	0.2384	0.0031	0.065	0.2273	0.0143	0.267	53.8764	9.2911	-15.0825
23	0.3564	0.5096	-0.2613	1.3003	0.1083	1.0772	0.0303	-0.0456	-0.0113	-0.0565	0.0014	-0.1133	0.0823	0.0586	-0.0161	0.1487	0.0429	0.0262	0.1415	0.0171	0.188	44.53	11.7266	-1.9243
24	1.1631	-0.0749	-0.7143	1.5547	0.1036	1.8821	0.0009	0.1336	0.1885	0.0817	0.0632	-0.0469	-0.2254	-0.1524	-0.0431	0.2274	0.029	0.0255	0.2172	0.0249	0.299	47.7555	29.8323	-0.1757
25	0.357	-0.8084	-0.9308	2.4702	0.7173	3.2002	0.2942	-0.4969	0.32	0.5286	0.5005	-0.8684	-0.3373	0.6965	-0.3094	0.1661	-0.0218	-0.003	0.2556	0.0068	0.3841	54.2466	28.5561	7.85
26	2.1808	1.1029	0.9625	2.9084	2.3175	2.3259	-0.4506	0.3262	-0.1012	-0.353	0.5623	-0.2577	-0.1941	0.6546	-0.1421	0.2621	-0.0322	0.0732	0.3232	-0.0495	0.4595	67.6827	11.4046	-16.5879
27	3.0906	1.5326	-0.6777	2.1686	-1.7308	1.5701	-0.3713	0.2103	0.1205	-0.1111	0.4957	-0.2469	0.071	-0.0947	0.0394	0.2919	0.0778	0.1489	0.3626	-0.0512	0.3434	48.231	-8.455	-23.4832
28	2.9486	-0.5496	0.5347	3.0712	-0.5093	4.8732	-0.5433	0.559	-0.3531	-0.5362	-0.2636	0.248	0.5915	0.5526	0.736	0.4323	0.0242	0.0404	0.4884	-0.1036	0.4491	50.0535	-16.1132	-35.7446
29	3.7522	-0.0618	0.773	1.1751	-1.1878	1.2846	0.1104	0.5841	0.4621	0.1114	-0.0203	-0.1474	0.0884	0.3663	-0.1191	0.4584	-0.0269	0.1549	0.3199	0.0004	0.2797	47.8657	2.8061	-36.6607
30	2.6865	0.6572	3.0236	3.8732	-1.2486	4.5004	-0.1971	0.4603	0.308	-1.1173	-0.6074	-0.346	-0.3675	0.7609	0.4868	0.7283	0.1738	0.1204	0.2406	0.0607	0.4246	52.5591	14.8432	-25.4122
31	3.2894	0.2729	1.0567	0.963	0.2864	1.4211	-0.2595	0.8228	0.4041	-0.2141	0.0449	-0.3682	-0.0234	0.3167	0.2447	0.6838	-0.0317	0.2313	0.3833	0.054	0.423	50.6008	2.5954	-38.8865
32	1.9455	-1.464	-0.5059	1.312	0.6749	2.9339	0.0824	0.3551	-0.0237	-0.7266	-0.1072	-0.0549	-0.3664	0.1427	0.0799	0.5143	-0.0125	0.0493	0.3708	0.0041	0.2706	38.7504	1.7953	-36.075
33	1.5721	-0.0119	-1.097	1.8721	1.403	1.8195	0.378	0.5691	0.1172	-0.9171	-0.287	-0.1499	-0.3465	-0.2278	-0.0893	0.5021	0.1303	0.0574	0.3657	-0.1006	0.3279	35.8928	-6.7545	-39.8015
34	1.3591	0.2175	-0.4119	0.3291	-0.4194	0.4153	0.0403	0.4109	0.0235	-0.1827	0.0714	-0.2039	0.1133	0.1822	-0.1174	0.3441	0.0174	0.059	0.2818	-0.0946	0.3148	46.2861	-4.7014	-28.0109
35	0.9622	-0.6516	-0.1364	0.7408	0.1639	0.56	0.0321	-0.1196	-0.2009	-0.252	0.0337	0.0744	-0.1292	0.0028	-0.0392	0.275	0.018	-0.0085	0.2006	0.0049	0.2168	30.3288	3.8764	-12.3415
36	1.1275	-0.9759	-0.2729	0.8239	0.1063	2.326	0.0846	0.097	0.0315	-0.1425	0.0499	0.3079	0.3869	-0.2324	-0.2036	0.2266	-0.0526	0.0124	0.1547	0.0088	0.3416	32.624	-6.7445	-9.4546
37	0.8225	-0.888	0.2095	1.1341	-0.7079	1.9872	-0.0285	0.0941	-0.1593	-0.1494	-0.057	-0.1265	0.3366	0.2914	0.076	0.2686	0.0194	0.0056	0.1853	0.0083	0.3267	51.3875	-18.9389	-7.066
38	-0.0248	-0.0326	-0.4784	1.4058	0.4199	1.5305	-0.4607	-0.008	-0.4217	-0.0061	0.2529	-0.1133	0.4327	0.143	0.122	0.235	0.0707	0.0237	0.2231	-0.0022	0.321	47.3738	-12.6438	-4.7724
39	0.371	-0.6261	0.1536	1.4572	0.7212	2.3776	0.2259	-0.2418	-0.2242	0.2252	-0.2134	-0.8744	0.5727	0.4672	-0.1082	0.1501	0.0253	-0.0269	0.2924	0.1224	0.4378	46.0716	-7.1632	7.4023
40	1.1434	0.1963	0.6297	1.6534	-0.2496	1.356	-0.0538	-0.2561	-0.1925	0.3774	-0.0685	0.0522	-0.0869	-0.1356	0.1214	0.2414	0.0356	-0.0118	0.2379	0.0667	0.2024	36.537	-7.8631	9.74
41	0.2764	-0.6775	-0.715	3.7764	0.9397	2.4657	-0.242	-0.1174	-0.1066	-0.1818	0.0549	0.8936	-0.1382	-0.1007	0.1403	0.3704	-0.0481	-0.0152	0.5635	-0.1477	0.5972	-84.7803	-54.564	45.2897
42	0.1281	0.3867	-0.2853	1.4818	-1.5544	2.2096	-0.0066	-0.0452	-0.0028	0.0688	0.027	0.0225	-0.056	0.0203	0.0119	0.3167	0.8744	0.8342	0.5894	-0.3226	0.7279	-89.5793	-41.1178	50.9574
43	1.2317	0.4522	-0.1473	1.4351	0.3377	1.0361	0.0532	-0.0582	0.058	0.1583	-0.1615	0.3652	0.1031	-0.2545	0.0999	0.2426	-0.0138	0.0183	0.2895	-0.0494	0.2087	-68.1183	-47.7361	55.2758
44	1.8541	-0.2402	0.3404	1.9439	-0.2046	1.9044	0.1327	0.1253	0.0389	0.1903	-0.2035	0.3314	0.0535	-0.0232	-0.0073	0.2303	-0.0471	0.0145	0.2692	-0.016	0.2719	-65.5747	-57.0187	42.1464
45	0.6288	-0.818	-1.1605	1.8769	1.166	2.8775	0.1594	0.6762	-0.2362	-0.0954	-0.4696	0.4304	-0.2888	-0.652	0.2453	0.3142	-0.01	0.06	0.4648	-0.1929	0.4683	-75.8351	-61.0228	31.3072
46	1.2147	0.6456	0.1469	0.6257	-0.3139	0.3241	-0.0715	-0.0806	-0.0551	0.4512	-0.3364	0.7029	0.3885	-0.6416	0.3918	0.3404	-0.0736	0.157	0.4172	-0.0655	0.4641	-80.7086	-56.8767	53.829
47	3.5123	-1.5591	0.841	2.1802	-1.319	0.8073	0.1497	-0.0721	0.5192	0.5054	-0.4678	-0.1247	0.2017	-0.7298	0.1002	0.4472	0.0457	0.1247	0.3585	-0.0928	0.2411	-64.2729	-25.1984	73.7728
48	1.0132	-0.4419	-0.2591	1.8631	-1.3007	1.0164	0.158	0.014	0.4566	-0.0138	-0.0641	0.6572	-0.1628	-0.4412	0.0988	0.3498	0.0387	0.0937	0.5561	-0.2033	0.4822	-80.1266	-25.8275	63.8608
49	2.3704	0.4279	-0.3418	0.993	0.121	3.5104	-0.3014	0.2601	-0.2054	0.0829	-0.6936	0.5203	-0.6271	-0.6132	0.3345	0.4328	0.1636	0.0943	0.4469	-0.1899	0.5535	-78.7827	-16.1752	60.382
50	1.3599	-1.1089	-0.8479	2.3784	0.7548	1.8065	0.1719	0.0188	0.2331	-0.2069	-0.2759	0.4929	-0.338	-0.2747	0.1196	0.3622	-0.0095	-0.0258	0.4612	-0.12	0.3579	-71.2233	-18.2082	57.9182
51	5.1029	-1.1434	0.7698	0.2552	-0.34	4.6476	0.4201	-0.191	0.2193	-0.1868	0.1737	0.6285	-0.411	-0.0145	-0.408	0.339	0.1847	0.0275	0.2911	-0.0339	0.2806	-67.1115	-15.1169	55.4605
52	2.1266	0.878	0.3302	2.506	-0.3949	0.1709	-0.2991	-0.664	0.5218	-0.2043	-0.4383	0.4967	0.1592	-0.4639	0.5466	0.4784	0.0438	0.0248	0.4879	-0.1317	0.302	-67.0178	-11.9884	67.7528
53	1.2641	0.6633	-0.2616	1.3868	-1.0073	0.7801	0.3647	0.3522	0.1509	0.1754	-0.4568	0.2177	-0.3413	-0.0215	0.0521	0.26	0.0689	0.058	0.2906	-0.1541	0.3225	-64.3399	-24.0422	63.2798
54	0.7914	0.3263	-0.2607	1.0103	0.4211	0.3616	0.1019	-0.1002	0.1778	0.1247	-0.003	0.0304	-0.1421	-0.1812	-0.0529	0.2715	0.0721	0.0293	0.3476	-0.039	0.1978	-60.9217	-34.1597	57.0596
55	1.7842	0.7605	-0.0936	2.2109	-0.1855	5.9488	-0.4974	0.0223	0.2725	-0.1158	0.2807	0.4042	0.6174	-0.3102	0.4546	0.3572	0.0122	0.0088	0.2426	-0.0019	0.2538	-50.2177	-41.6728	57.9599
56	1.7961	-0.1938	-0.2947	1.4028	0.6257	0.2614	0.0431	-0.0584	0.2981	0.465	-0.0033	-0.066	0.073	0.0553	0.0302	0.2918	-0.0411	-0.0456	0.2733	0.0216	0.1733	-53.5596	-36.0013	70.275
57	1.0069	-0.5204	-0.0106	0.8394	0.0978	1.3807	0.1168	-0.2942	-0.1129	0.2975	-0.1665	0.2149	-0.0599	-0.0962	0.0238	0.468	-0.0873	0.036	0.336	-0.0059	0.1833	-55.3774	-47.3839	74.9288
58	2.2057	-0.9651	0.8467	2.5139	1.965	6.558	-0.3707	-0.1252	-0.1777	0.7036	-0.3701	-0.2317	0.8354	0.7803	0.6838	0.3488	-0.0566	-0.0035	0.3063	0.1092	0.2387	-50.931	-57.4276	66.2099
59	0.2782	-0.0777	-0.7836	1.5222	1.2272	3.8326	0.1399	-0.067	-0.0637	0.0362	0.0865	-0.1545	0.6836	0.7002	-0.1196	0.3552	0.0818	-0.0473	0.172	0.0711	0.2945	-43.286	-57.393	58.2059
60	1.3812	-0.1016	0.1608	1.8502	0.0804	0.6664	0.1437	-0.0974	0.0825	0.0787	-0.0867	-0.5721	0.1972	0.3679	-0.0284	0.3709	0.0064	-0.0494	0.3441	0.1081	0.2384	-43.2324	-52.6945	66.0753
61	1.6067	0.7266	0.9195	0.7686	-0.094	1.0859	0.0535	-0.1099	-0.2105	0.1266	-0.0813	0.1032	0.3038	0.0615	-0.0454	0.2678	0.0068	0.0512	0.1915	0.0296	0.207	-8.8033	6.1908	23.7158
62	0.881	-0.3024	-1.3087	1.1664	0.9061	2.3531	-0.0868	-0.0043	-0.2063	0.1365	-0.1199	-0.0451	0.0987	-0.2544	0.16	0.2073	-0.0498	-0.039	0.29	-0.0284	0.2701	-11.4784	-1.8376	7.3855
63	0.8902	-0.6597	-0.0756	0.5689	-0.0727	0.293	0.0299	-0.0631	-0.1188	-0.0913	-0.041	0.1	0.1038	-0.0657	-0.0097	0.1947	0.0393	-0.0191	0.1813	0.0381	0.1598	3.9211	5.8987	4.5476
64	1.5877	0.2175	-0.1521	0.7093	0.9966	1.3031	0.1105	-0.0821	-0.0639	0.1382	-0.0416	0.0435	0.1065	0.0431	-0.0525	0.216	0.0212	-0.0197	0.1444	-0.0018	0.2029	6.4575	14.8244	14.0228
65	1.5118	0.3482	0.0643	0.0548	0.0249	0.5225	0.0521	-0.0221	0.2856	0.1832	0.3013	0.0011	-0.3574	0.0611	-0.2752	0.2459	0.0428	0.0381	0.2192	-0.0369	0.2543	4.4016	14.5155	21.2348
66	1.0646	0.5641	0.1505	2.0232	1.489	1.2805	0.1909	-0.0339	-0.1709	1.0337	-0.0714	-0.4127	0.1784	-0.1715	-0.0739	0.3674	0.0386	-0.0405	0.2722	0.0266	0.1595	6.1452	18.0519	31.0301
67	1.22	-0.7503	0.0018	1.8791	1.6607	2.5702	0.0396	-0.1313	0.0776	0.0933	-0.3418	0.4929	0.0067	-0.5197	0.2592	0.1854	0.0345	0.0057	0.2668	-0.0054	0.2276	-14.5272	7.6782	15.6066
68	2.7177	-0.3375	-0.9902	2.5592	-1.4141	1.3005	-0.4523	0.0119	0.0975	-0.046	-0.2159	0.0881	0.0699	-0.4737	0.4765	0.365	-0.0297	-0.1201	0.3591	-0.074	0.1857	-10.6845	-9.0597	-5.428
69	0.7058	-0.5627	-0.1241	1.9288	-1.2455	1.1207	0.0991	0.2827	-0.2086	-0.4201	0.3201	0.5245	0.0435	-0.031	-0.1543	0.4577	-0.0671	-0.0721	0.3677	-0.0715	0.2224	-5.9177	-23.5299	-12.3206
70	4.2883	-0.9765	-0.981	4.4257	1.0131	2.8473	-0.5451	0.1596	0.2126	0.499	0.6019	-0.3344	0.3033	0.6019	0.1541	0.294	-0.0175	-0.0278	0.2208	0.006	0.3589	4.6822	-31.979	2.8713
71	1.8183	0.5869	0.0465	3.1213	-0.0915	1.0147	0.0673	-0.0798	-0.4071	0.0913	0.023	-0.0694	0.5667	-0.187	-0.018	0.3697	-0.0264	0.0261	0.2118	0.0125	0.3044	4.4614	-24.1018	-1.3265
72	1.5101	0.2372	0.0714	3.1727	0.0711	1.7506	-0.0729	0.0787	-0.3393	-0.2626	-0.0971	-0.0278	0.1927	-0.0707	0.1121	0.2557	-0.0367	0.0377	0.2094	-0.0066	0.2426	4.5859	-24.0623	-9.7814
73	3.7142	0.6169	-2.6402	0.9845	-0.1255	4.3123	0.3654	0.2221	1.0193	0.022	0.5961	0.1608	-0.1242	0.0677	-0.6839	0.2641	-0.0617	0.0263	0.1818	-0.0333	0.2712	-4.6533	-13.7883	-2.5507
74	1.6061	0.6938	0.3602	0.9523	0.7167	0.6278	-0.1533	-0.2125	-0.1512	-0.2859	0.0642	-0.048	-0.0887	-0.1832	0.0474	0.2306	-0.0123	0.0097	0.1983	0.0344	0.1775	7.3183	-7.5502	-4.4315
75	4.3478	0.9389	1.9454	1.4507	-1.8197	4.8351	-0.1405	-0.3225	0.7076	-0.2605	-0.0284	-0.5762	0.1641	-0.3509	-0.0205	0.2866	0.0452	-0.0132	0.1292	-0.0292	0.2119	16.5335	5.6242	-6.4061
76	0.5059	-0.0537	0.561	1.8801	-0.3489	0.3232	0.0118	0.1922	0.0839	-0.2659	0.0048	0.2135	0.0919	-0.092	-0.0182	0.3884	0.028	-0.0278	0.3747	0.0055	0.1144	-0.98	0.8622	-19.3336
77	0.9719	0.9814	-0.5414	2.0522	0.299	1.143	-0.2308	0.3669	0.033	-0.2885	0.049	0.2539	-0.0399	-0.3659	0.1418	0.2884	0.0578	-0.0805	0.3744	0.022	0.181	-1.293	8.1478	-16.4064
78	4.6545	0.4408	3.1189	3.2385	-0.2009	5.3602	-0.0322	0.5907	0.0695	0.2053	-0.001	-0.3693	0.1453	0.6169	-0.0627	0.2609	0.0768	-0.0388	0.1927	0.003	0.28	13.1122	21.8383	-6.7541
79	1.8236	1.9664	0.0354	2.9403	0.7674	0.5689	-0.1605	0.269	0.2572	-0.6	0.2755	0.117	-0.181	-0.1106	-0.0437	0.373	-0.0036	-0.005	0.2193	0.0769	0.2626	5.7518	13.3556	-21.0072
80	0.6917	0.0454	-0.5948	0.8586	0.0167	0.3808	0.0318	0.1158	0.1378	0.0812	0.0155	-0.0982	-0.1523	0.0756	0.0352	0.3871	0.046	-0.1133	0.2383	0.0949	0.2164	14.2495	21.4879	-17.5516

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 22:52 )	A	22 - 52
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 65:102 )	A	65 - 102
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 103:134 )	A	103 - 134
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 135:179 )	A	135 - 179
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 180:230 )	A	180 - 230
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 231:263 )	A	231 - 263
7	X-RAY DIFFRACTION	7	( CHAIN A AND RESID 264:280 )	A	264 - 280
8	X-RAY DIFFRACTION	8	( CHAIN A AND RESID 281:317 )	A	281 - 317
9	X-RAY DIFFRACTION	9	( CHAIN A AND RESID 318:332 )	A	318 - 332
10	X-RAY DIFFRACTION	10	( CHAIN A AND RESID 333:359 )	A	333 - 359
11	X-RAY DIFFRACTION	11	( CHAIN A AND RESID 360:374 )	A	360 - 374
12	X-RAY DIFFRACTION	12	( CHAIN A AND RESID 375:445 )	A	375 - 445
13	X-RAY DIFFRACTION	13	( CHAIN A AND RESID 446:473 )	A	446 - 473
14	X-RAY DIFFRACTION	14	( CHAIN A AND RESID 474:548 )	A	474 - 548
15	X-RAY DIFFRACTION	15	( CHAIN A AND RESID 549:562 )	A	549 - 562
16	X-RAY DIFFRACTION	16	( CHAIN A AND RESID 563:570 )	A	563 - 570
17	X-RAY DIFFRACTION	17	( CHAIN A AND RESID 571:611 )	A	571 - 611
18	X-RAY DIFFRACTION	18	( CHAIN A AND RESID 612:621 )	A	612 - 621
19	X-RAY DIFFRACTION	19	( CHAIN A AND RESID 622:662 )	A	622 - 662
20	X-RAY DIFFRACTION	20	( CHAIN A AND RESID 663:681 )	A	663 - 681
21	X-RAY DIFFRACTION	21	( CHAIN B AND RESID 23:45 )	B	23 - 45
22	X-RAY DIFFRACTION	22	( CHAIN B AND RESID 46:124 )	B	46 - 124
23	X-RAY DIFFRACTION	23	( CHAIN B AND RESID 125:224 )	B	125 - 224
24	X-RAY DIFFRACTION	24	( CHAIN B AND RESID 225:265 )	B	225 - 265
25	X-RAY DIFFRACTION	25	( CHAIN B AND RESID 266:286 )	B	266 - 286
26	X-RAY DIFFRACTION	26	( CHAIN B AND RESID 287:312 )	B	287 - 312
27	X-RAY DIFFRACTION	27	( CHAIN B AND RESID 313:321 )	B	313 - 321
28	X-RAY DIFFRACTION	28	( CHAIN B AND RESID 322:333 )	B	322 - 333
29	X-RAY DIFFRACTION	29	( CHAIN B AND RESID 334:346 )	B	334 - 346
30	X-RAY DIFFRACTION	30	( CHAIN B AND RESID 347:356 )	B	347 - 356
31	X-RAY DIFFRACTION	31	( CHAIN B AND RESID 357:385 )	B	357 - 385
32	X-RAY DIFFRACTION	32	( CHAIN B AND RESID 386:427 )	B	386 - 427
33	X-RAY DIFFRACTION	33	( CHAIN B AND RESID 428:444 )	B	428 - 444
34	X-RAY DIFFRACTION	34	( CHAIN B AND RESID 445:490 )	B	445 - 490
35	X-RAY DIFFRACTION	35	( CHAIN B AND RESID 491:522 )	B	491 - 522
36	X-RAY DIFFRACTION	36	( CHAIN B AND RESID 523:543 )	B	523 - 543
37	X-RAY DIFFRACTION	37	( CHAIN B AND RESID 544:579 )	B	544 - 579
38	X-RAY DIFFRACTION	38	( CHAIN B AND RESID 580:620 )	B	580 - 620
39	X-RAY DIFFRACTION	39	( CHAIN B AND RESID 621:628 )	B	621 - 628
40	X-RAY DIFFRACTION	40	( CHAIN B AND RESID 629:677 )	B	629 - 677
41	X-RAY DIFFRACTION	41	( CHAIN C AND RESID 23:52 )	C	23 - 52
42	X-RAY DIFFRACTION	42	( CHAIN C AND RESID 65:66 )	C	65 - 66
43	X-RAY DIFFRACTION	43	( CHAIN C AND RESID 67:192 )	C	67 - 192
44	X-RAY DIFFRACTION	44	( CHAIN C AND RESID 193:246 )	C	193 - 246
45	X-RAY DIFFRACTION	45	( CHAIN C AND RESID 247:266 )	C	247 - 266
46	X-RAY DIFFRACTION	46	( CHAIN C AND RESID 267:315 )	C	267 - 315
47	X-RAY DIFFRACTION	47	( CHAIN C AND RESID 316:325 )	C	316 - 325
48	X-RAY DIFFRACTION	48	( CHAIN C AND RESID 326:364 )	C	326 - 364
49	X-RAY DIFFRACTION	49	( CHAIN C AND RESID 368:386 )	C	368 - 386
50	X-RAY DIFFRACTION	50	( CHAIN C AND RESID 387:426 )	C	387 - 426
51	X-RAY DIFFRACTION	51	( CHAIN C AND RESID 427:432 )	C	427 - 432
52	X-RAY DIFFRACTION	52	( CHAIN C AND RESID 433:446 )	C	433 - 446
53	X-RAY DIFFRACTION	53	( CHAIN C AND RESID 447:469 )	C	447 - 469
54	X-RAY DIFFRACTION	54	( CHAIN C AND RESID 473:524 )	C	473 - 524
55	X-RAY DIFFRACTION	55	( CHAIN C AND RESID 525:529 )	C	525 - 529
56	X-RAY DIFFRACTION	56	( CHAIN C AND RESID 530:557 )	C	530 - 557
57	X-RAY DIFFRACTION	57	( CHAIN C AND RESID 558:620 )	C	558 - 620
58	X-RAY DIFFRACTION	58	( CHAIN C AND RESID 621:628 )	C	621 - 628
59	X-RAY DIFFRACTION	59	( CHAIN C AND RESID 629:645 )	C	629 - 645
60	X-RAY DIFFRACTION	60	( CHAIN C AND RESID 646:674 )	C	646 - 674
61	X-RAY DIFFRACTION	61	( CHAIN D AND RESID 25:47 )	D	25 - 47
62	X-RAY DIFFRACTION	62	( CHAIN D AND RESID 48:108 )	D	48 - 108
63	X-RAY DIFFRACTION	63	( CHAIN D AND RESID 109:203 )	D	109 - 203
64	X-RAY DIFFRACTION	64	( CHAIN D AND RESID 204:240 )	D	204 - 240
65	X-RAY DIFFRACTION	65	( CHAIN D AND RESID 241:251 )	D	241 - 251
66	X-RAY DIFFRACTION	66	( CHAIN D AND RESID 252:271 )	D	252 - 271
67	X-RAY DIFFRACTION	67	( CHAIN D AND RESID 272:309 )	D	272 - 309
68	X-RAY DIFFRACTION	68	( CHAIN D AND RESID 310:316 )	D	310 - 316
69	X-RAY DIFFRACTION	69	( CHAIN D AND RESID 317:340 )	D	317 - 340
70	X-RAY DIFFRACTION	70	( CHAIN D AND RESID 374:390 )	D	374 - 390
71	X-RAY DIFFRACTION	71	( CHAIN D AND RESID 391:430 )	D	391 - 430
72	X-RAY DIFFRACTION	72	( CHAIN D AND RESID 431:465 )	D	431 - 465
73	X-RAY DIFFRACTION	73	( CHAIN D AND RESID 466:476 )	D	466 - 476
74	X-RAY DIFFRACTION	74	( CHAIN D AND RESID 477:520 )	D	477 - 520
75	X-RAY DIFFRACTION	75	( CHAIN D AND RESID 521:526 )	D	521 - 526
76	X-RAY DIFFRACTION	76	( CHAIN D AND RESID 527:582 )	D	527 - 582
77	X-RAY DIFFRACTION	77	( CHAIN D AND RESID 583:628 )	D	583 - 628
78	X-RAY DIFFRACTION	78	( CHAIN D AND RESID 629:638 )	D	629 - 638
79	X-RAY DIFFRACTION	79	( CHAIN D AND RESID 639:650 )	D	639 - 650
80	X-RAY DIFFRACTION	80	( CHAIN D AND RESID 651:682 )	D	651 - 682

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