PDB-5iob: Crystal structure of beta-N-acetylglucosaminidase-like protein fr...

ID or keywords:

Entry

Database: PDB / ID: 5iob

Title

Crystal structure of beta-N-acetylglucosaminidase-like protein from Corynebacterium glutamicum

Components

Beta-glucosidase-related glycosidases

Keywords

HYDROLASE / Structural Genomics / Midwest Center for Structural Genomics / MCSG / beta-N-acetylglucosaminidase

Function / homology

Function and homology information

beta-N-acetylhexosaminidase / beta-N-acetylhexosaminidase activity / : / carbohydrate metabolic process
Similarity search - Function

Biological species

Corynebacterium glutamicum (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.252 Å

Authors

Chang, C. / Mack, J. / Endres, M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal structure of beta-N-acetylglucosaminidase-like protein from Corynebacterium glutamicum
Authors: Chang, C. / Mack, J. / Endres, M. / Joachimiak, A.

History

Deposition	Mar 8, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 23, 2016	Provider: repository / Type: Initial release
Revision 1.1	Aug 17, 2016	Group: Structure summary
Revision 1.2	Sep 20, 2017	Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3	Dec 25, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Oct 16, 2024	Group: Data collection / Database references / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5iob.cif.gz	956.8 KB	Display	PDBx/mmCIF format
PDB format	pdb5iob.ent.gz	797.7 KB	Display	PDB format
PDBx/mmJSON format	5iob.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5iob_validation.pdf.gz	529.7 KB	Display	wwPDB validaton report
Full document	5iob_full_validation.pdf.gz	545.2 KB	Display
Data in XML	5iob_validation.xml.gz	99.8 KB	Display
Data in CIF	5iob_validation.cif.gz	140.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/io/5iob ftp://data.pdbj.org/pub/pdb/validation_reports/io/5iob	HTTPS FTP

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Related structure data

Similar structure data	1nsv-d 1ns8-d 1ns7-d 5u4n-1 4hgd-2 1nsr-d 4yeg-3 1mn0-d 1mmu-d 1nsz-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
Other databases	TargetTrack: MCSG-APC100084

Similar structure data

Other databases

TargetTrack: MCSG-APC100084

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Beta-glucosidase-related glycosidases

B: Beta-glucosidase-related glycosidases

C: Beta-glucosidase-related glycosidases

D: Beta-glucosidase-related glycosidases

E: Beta-glucosidase-related glycosidases

F: Beta-glucosidase-related glycosidases

G: Beta-glucosidase-related glycosidases

H: Beta-glucosidase-related glycosidases

hetero molecules

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

1

A: Beta-glucosidase-related glycosidases

B: Beta-glucosidase-related glycosidases

hetero molecules

defined by author&software
73.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Beta-glucosidase-related glycosidases

D: Beta-glucosidase-related glycosidases

hetero molecules

defined by author&software
74.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Beta-glucosidase-related glycosidases

F: Beta-glucosidase-related glycosidases

hetero molecules

defined by author&software
74.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Beta-glucosidase-related glycosidases

H: Beta-glucosidase-related glycosidases

hetero molecules

defined by author&software
74 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	308.075, 91.355, 120.018
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P2₁2₁2

Components on special symmetry positions

ID	Model	Components
1	1	F-790- HOH

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Beta-glucosidase-related glycosidases Mass: 36885.770 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Corynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) (bacteria) Strain: ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025 Gene: Cgl2852 / Plasmid: pMCSG68 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) pGrow7-K / References: UniProt: Q8NLT5, beta-N-acetylhexosaminidase

#1: Protein

Beta-glucosidase-related glycosidases

Mass: 36885.770 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Corynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025) (bacteria)
Strain: ATCC 13032 / DSM 20300 / JCM 1318 / LMG 3730 / NCIMB 10025
Gene: Cgl2852 / Plasmid: pMCSG68 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) pGrow7-K / References: UniProt: Q8NLT5, beta-N-acetylhexosaminidase

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Non-polymers , 5 types, 1454 molecules

#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID Mass: 195.237 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO₄
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1443 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.89 Å³/Da / Density % sol: 57.46 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / Details: Ammonium sulfate, MEWS, PEG 5KMME

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 0.97915 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 13, 2013

Radiation

Monochromator: Si(111) double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97915 Å / Relative weight: 1

Reflection

Resolution: 2.25→50 Å / Num. obs: 158043 / % possible obs: 98.8 % / Redundancy: 5.9 % / B_iso Wilson estimate: 28.17 Å² / R_merge(I) obs: 0.144 / R_pim(I) all: 0.065 / R_rim(I) all: 0.159 / Χ²: 0.741 / Net I/av σ(I): 9.661 / Net I/σ(I): 4.1 / Num. measured all: 931832

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.25-2.29	5.8	0.507	7755	0.899	0.229	0.557	0.564	98.2
2.29-2.33	5.8	0.443	7785	0.925	0.199	0.487	0.567	98.5
2.33-2.38	5.9	0.415	7810	0.93	0.187	0.456	0.58	98.9
2.38-2.42	5.9	0.396	7803	0.933	0.178	0.435	0.61	98.5
2.42-2.48	5.9	0.339	7777	0.957	0.152	0.373	0.618	98.1
2.48-2.53	5.9	0.322	7786	0.952	0.145	0.354	0.651	98.2
2.53-2.6	5.9	0.299	7822	0.967	0.133	0.328	0.66	98.3
2.6-2.67	5.9	0.278	7785	0.969	0.125	0.306	0.715	98.2
2.67-2.75	5.9	0.258	7761	0.968	0.116	0.283	0.721	98.3
2.75-2.83	6	0.228	7853	0.974	0.102	0.251	0.723	98.2
2.83-2.94	5.9	0.208	7800	0.976	0.094	0.229	0.737	98.4
2.94-3.05	5.9	0.183	7914	0.977	0.083	0.202	0.751	99.3
3.05-3.19	5.9	0.167	7937	0.982	0.076	0.184	0.827	99.6
3.19-3.36	5.9	0.146	7981	0.983	0.067	0.161	0.864	99.8
3.36-3.57	5.9	0.135	7965	0.986	0.062	0.148	0.952	99.8
3.57-3.85	5.9	0.121	8025	0.989	0.055	0.133	0.953	99.8
3.85-4.23	5.9	0.111	7987	0.988	0.05	0.123	0.98	99.3
4.23-4.85	5.8	0.098	8051	0.99	0.045	0.109	0.915	99.1
4.85-6.1	6.1	0.095	8146	0.992	0.042	0.104	0.747	99.7
6.1-50	5.9	0.081	8300	0.994	0.036	0.089	0.668	97.6

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Processing

Software

Name	Version	Classification
PHENIX		refinement
SCALEPACK		data scaling
PDB_EXTRACT	3.2	data extraction
HKL-3000		data reduction
HKL-3000		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.252→37.277 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 32.47 / Stereochemistry target values: MLHL

	R_factor	Num. reflection	% reflection
R_free	0.2566	12918	4.96 %
R_work	0.209	247483	-
obs	0.2113	155180	84.09 %

Solvent computation

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

Displacement parameters

B_iso max: 142.04 Å² / B_iso mean: 41.8947 Å² / B_iso min: 12.42 Å²

Refinement step

Cycle: final / Resolution: 2.252→37.277 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18531	0	83	1443	20057
B_iso mean	-	-	68.93	45.17	-
Num. residues	-	-	-	-	2522

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	19068
X-RAY DIFFRACTION	f_angle_d	0.688	26030
X-RAY DIFFRACTION	f_chiral_restr	0.045	2972
X-RAY DIFFRACTION	f_plane_restr	0.005	3468
X-RAY DIFFRACTION	f_dihedral_angle_d	12.048	11308

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.2519-2.2775	0.3454	236	0.2823	4244	4480	43
2.2775-2.3043	0.3303	283	0.2597	5194	5477	53
2.3043-2.3324	0.2928	281	0.2568	5372	5653	55
2.3324-2.3619	0.3033	364	0.2562	5594	5958	58
2.3619-2.393	0.3064	323	0.2589	5958	6281	61
2.393-2.4258	0.3178	307	0.2518	6315	6622	65
2.4258-2.4604	0.3054	374	0.2463	6716	7090	69
2.4604-2.4971	0.3102	369	0.2557	7118	7487	73
2.4971-2.5361	0.2962	356	0.2396	7573	7929	76
2.5361-2.5777	0.3328	441	0.2316	7854	8295	81
2.5777-2.6221	0.2962	487	0.234	8208	8695	84
2.6221-2.6698	0.2772	438	0.2441	8509	8947	87
2.6698-2.7211	0.2928	465	0.2468	8756	9221	90
2.7211-2.7767	0.2948	436	0.2431	9131	9567	92
2.7767-2.837	0.2906	473	0.2301	9211	9684	94
2.837-2.903	0.3147	506	0.2425	9286	9792	95
2.903-2.9756	0.2982	492	0.238	9307	9799	95
2.9756-3.056	0.2768	481	0.235	9463	9944	96
3.056-3.1459	0.2961	537	0.2452	9440	9977	96
3.1459-3.2473	0.2617	464	0.2295	9532	9996	97
3.2473-3.3633	0.2843	553	0.2124	9479	10032	97
3.3633-3.4979	0.283	474	0.2042	9539	10013	97
3.4979-3.657	0.2222	507	0.2001	9502	10009	97
3.657-3.8496	0.24	499	0.1869	9426	9925	96
3.8496-4.0905	0.2191	454	0.1763	9510	9964	97
4.0905-4.4059	0.2169	472	0.1696	9434	9906	96
4.4059-4.8484	0.1822	509	0.1596	9466	9975	96
4.8484-5.548	0.1964	422	0.1639	9636	10058	98
5.548-6.9824	0.2404	488	0.1944	9621	10109	98
6.9824-37.2822	0.2196	427	0.201	9089	9516	92

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	0.3042	-0.2499	0.0905	-0.0623	0.1049	1.0021	-0.0985	-0.0181	-0.0612	0.0853	-0.0024	-0.0741	0.1012	-0.1328	-0.243	0.1795	-0.0638	0.0094	0.1707	-0.0578	0.1676	47.7432	-15.0801	149.5543
2	0.1402	0.0067	0.1592	0.0547	0.0454	0.0974	-0.0554	0.0478	-0.011	0.0524	-0.0338	0.0506	-0.039	-0.1609	-0.048	0.2123	-0.07	-0.0165	0.2504	-0.0805	0.1652	41.5743	-16.122	131.5121
3	0.0613	0.047	-0.0047	0.2633	0.2791	0.2751	-0.0167	-0.1367	0.0388	-0.0292	-0.2379	-0.2301	-0.0821	-0.4463	-0.0576	0.227	0.006	-0.0559	0.4054	-0.1717	0.1837	31.7336	-7.0824	144.0082
4	0.0544	-0.0277	0.0505	0.1499	0.0061	0.0299	-0.0341	-0.0082	-0.0516	-0.1056	0.0328	0.0433	0.1185	-0.0023	-0.009	0.2096	-0.0387	0.0255	0.2003	0.0619	0.1961	89.5701	-12.4383	144.3487
5	0.263	0.2214	0.2202	0.1329	-0.083	0.2363	-0.04	0.1068	-0.1267	0.0259	0.0565	0.1642	0.0453	-0.0099	0.0207	0.2088	-0.0278	0.0022	0.221	0.0005	0.1588	72.9704	-14.8366	147.0974
6	0.3036	-0.065	0.1457	0.1284	0.0251	0.0538	-0.0788	-0.2325	-0.1081	0.0353	0.0048	-0.0535	0.113	-0.0642	-0	0.2276	-0.0012	-0.0066	0.2193	0.0155	0.1921	69.7963	-20.4448	157.9813
7	0.0425	-0.0743	0.0334	0.1277	0.0596	0.2331	-0.3538	-0.4122	-0.4629	-0.0766	-0.372	0.23	0.1941	-0.2433	-0.7933	0.1549	-0.0066	0.0754	-0.3162	0.5721	-0.2304	76.3177	-20.1677	165.6201
8	0.0691	0.008	-0.1493	0.0497	-0.1017	0.2224	-0.0325	-0.0479	-0.1237	0.0517	0.098	0.0723	0.0557	0.0837	0.0384	0.2205	0.0476	0.0441	0.205	0.0821	0.2168	86.2886	-17.8125	167.5935
9	0.1043	0.0731	-0.0327	0.134	0.0791	0.0984	-0.0764	-0.3048	0.0338	-0.1809	-0.2569	0.145	0.1016	0.1426	-0.06	0.2285	0.0292	-0.009	0.1616	0.1397	0.2097	90.3876	-5.6625	159.069
10	0.066	-0.0066	-0.1468	0.01	-0.0352	0.2479	-0.1405	0.0265	0.1257	0.1344	-0.0101	0.0089	-0.05	0.2833	-0.1047	0.2204	0.0723	0.0434	0.1168	0.1033	0.2583	96.6763	-11.2902	153.0131
11	0.062	0.0096	0.0169	0.0076	-0.0121	0.0153	0.0148	0.2164	0.2212	-0.2286	-0.1147	0.2248	-0.1615	-0.4649	0.0016	0.3579	0.096	-0.0526	0.3337	0.0911	0.3372	24.8363	-19.1723	87.5659
12	0.8226	0.0305	-0.4127	-0.1468	-0.1838	0.4139	0.0382	0.0259	0.0625	-0.0529	-0.0265	-0.0742	0.0169	-0.0545	0.0015	0.1842	0.0303	0.0108	0.1335	-0.0105	0.1574	48.7713	-29.8314	94.2849
13	-0.0179	0.0036	0.0126	-0.0012	0.0099	0.0335	0.0209	-0.0852	0.0221	0.0216	-0.0478	-0.0082	-0.1365	-0.1428	-0	0.1642	0.0391	0.0044	0.2705	-0.0089	0.1466	36.9688	-34.8715	110.9277
14	0.3345	0.0586	-0.1671	0.061	0.3435	0.5919	-0.049	-0.0061	-0.0017	-0.0323	0.0826	-0.0752	0.1509	-0.2884	0.0152	0.1198	0.0236	0.0172	0.1525	-0.0219	0.1071	32.7362	-36.0203	98.5826
15	0.0064	0.0223	0.0194	0.0583	0.1357	0.287	0.0669	0.0893	0.4627	0.2332	-0.0455	-0.2061	0.0882	0.5682	0.0254	0.2698	-0.0827	-0.0033	0.3776	-0.0462	0.4772	101.5665	-16.3668	91.9532
16	0.8432	-0.2189	-0.7132	0.0623	0.2601	0.1506	0.0462	-0.0628	0.0801	-0.0228	0.0011	0.0589	0.0144	0.1026	0.0015	0.1306	-0.0051	0.0229	0.1252	0.0288	0.1401	76.4313	-30.9358	91.0969
17	0.2007	0.1597	-0.2322	0.1471	-0.025	0.0698	0.3057	0.2038	0.1305	0.0366	-0.0042	-0.1751	0.0212	-0.3106	0.0866	0.1607	0.0076	0.0272	0.1456	0.0941	0.1675	76.2232	-25.2671	74.5045
18	0.215	0.071	0.0639	0.0216	0.0834	0.0121	0.0147	0.1238	0.1272	0.0351	0.0722	0.1062	-0.107	0.0624	0.0004	0.2235	-0.0171	-0.0023	0.1869	0.0358	0.1986	86.0619	-27.9677	72.2141
19	0.3021	-0.0004	0.0162	0.0012	0.142	0.1945	0.0015	-0.0161	-0.0682	-0.0119	-0.0292	0.0568	-0.0104	0.0607	-0.0007	0.1745	-0.0241	0.0091	0.1471	0.0428	0.1622	94.5755	-35.9225	84.7338
20	0.0427	0.0124	0.0473	0.0809	0.0024	0.359	0.1031	-0.0767	0.0252	0.2338	-0.1754	0.0707	0.0459	-0.0257	0	0.3054	-0.0523	0.0425	0.3316	-0.1372	0.4437	114.5333	-9.522	116.5695
21	0.3544	0.4173	0.5122	0.5021	0.1236	0.1657	0.0165	0.1313	-0.0847	0.0007	0.013	-0.0357	-0.024	0.1904	0	0.3084	-0.0597	-0.014	0.3844	-0.0444	0.3978	128.4032	-18.4564	102.1387
22	0.0435	0.0131	0.0075	0.0001	-0.0173	-0.0014	0.0905	-0.0213	-0.1629	-0.3673	-0.2398	0.2056	-0.4304	-0.3513	0	0.483	-0.0479	-0.0668	0.3212	0.0084	0.3689	113.8088	-9.5624	89.7229
23	0.1412	0.1025	-0.0414	0.213	0.1578	0.3329	-0.0557	0.0164	0.0131	0.0539	-0.041	0.0112	-0.1621	-0.0191	0	0.4288	-0.0555	-0.0374	0.3204	-0.0558	0.5071	109.4235	-9.1926	102.8124
24	0.0405	0.0258	0.1044	0.0467	0.1414	0.371	-0.1565	0.3361	-0.372	-0.1723	-0.1472	-0.081	-0.1383	0.2259	-0.0068	0.2595	0.0691	0.1246	0.4075	-0.0982	0.6418	177.9565	-27.9079	107.8456
25	0.1395	-0.0826	-0.1044	0.0226	0.1302	0.1202	-0.2476	0.7003	0.1173	-0.1107	0.0362	0.0462	-0.0661	0.0376	0.0001	0.317	-0.0904	-0.0353	0.627	0.0081	0.3713	161.8739	-9.6545	101.5971
26	0.0109	-0.0425	0.0113	0.0335	-0.0394	0.0775	-0.0094	0.0044	-0.0424	0.1929	-0.0488	0.0664	-0.0296	0.2001	0	0.4191	-0.0547	-0.0198	0.5259	-0.0437	0.4702	153.7263	-13.0516	108.2812
27	0.4311	0.0239	0.123	-0.0056	-0.0966	0.1441	0.1324	-0.1319	-0.1736	-0.0001	0.0195	-0.0439	-0.0193	-0.1039	-0	0.3281	-0.026	-0.0476	0.3846	-0.0355	0.4439	145.6861	-21.4554	117.4162
28	0.1661	0.0073	0.0346	0.02	0.0423	0.0064	-0.039	-0.1727	-0.0625	-0.0901	-0.3031	0.2543	0.1018	-0.2739	0.0001	0.376	-0.0791	-0.0329	0.3552	-0.0592	0.474	155.9254	-19.2813	128.7918
29	0.2074	-0.1471	-0.1161	0.0704	0.1046	0.09	0.0626	-0.062	-0.071	-0.0471	-0.1996	-0.0835	0.0391	0.1652	-0	0.3209	-0.0302	-0.0278	0.2807	0.0363	0.4017	164.5348	-16.059	128.1031
30	0.0206	-0.0021	-0.0077	-0.0006	-0.0367	0.1043	0.0319	0.0994	0.2164	-0.0876	-0.119	0.1303	-0.0271	0.0515	0	0.2701	-0.0283	-0.062	0.2576	-0.0291	0.4692	167.1983	-5.9363	119.5432
31	0.2206	0.0368	-0.1313	-0.0124	-0.0753	0.2174	-0.1381	0.2442	-0.1296	0.1199	0.0241	0.0604	-0.0799	0.1248	-0	0.3592	-0.0356	-0.0051	0.3096	-0.0314	0.4621	173.5594	-11.5241	113.5493
32	0.002	-0.0299	0.0145	0.0182	-0.0136	-0.0064	0.0528	-0.004	0.2149	-0.2004	-0.0817	0.0842	0.0457	-0.3881	0	0.4569	0.1058	-0.0905	0.4752	0.1273	0.5752	101.5392	-18.4168	167.9865
33	0.7132	-0.1883	-0.7134	0.295	0.1658	0.5477	0.1241	0.049	0.0777	-0.0964	-0.062	-0.0404	0.0323	-0.0381	0	0.3972	0.0146	0.0285	0.3885	0.0203	0.3934	126.8012	-30.902	171.1555
34	-0.0114	0.0518	-0.0618	0.086	0.0459	0.169	0.0295	-0.0726	0.101	-0.1624	-0.0965	-0.0348	0.0522	0.2083	-0	0.3257	-0.028	0.0267	0.3558	0.0544	0.2822	119.5687	-29.6719	189.0752
35	0.4127	-0.0203	-0.3252	0.1694	0.2749	0.4298	0.1006	0.1223	0.1124	-0.021	-0.0821	-0.2068	0.1638	0.0509	-0	0.3538	-0.0031	0.0054	0.3251	0.0664	0.247	109.9963	-36.2198	178.751
36	0.1413	0.0097	0.198	0.0522	-0.0026	0.2552	0.0955	-0.2017	0.0664	0.2074	-0.0253	0.037	-0.0714	0.0463	-0	0.5018	-0.1005	-0.0722	0.5392	0.0328	0.5492	171.2454	-31.4716	175.4448
37	0.5409	-0.2516	-0.4646	-0.0085	0.2583	0.3307	-0.0185	-0.0672	0.0837	0.0025	0.0639	-0.0525	-0.0641	0.0909	-0	0.4196	-0.0565	0.0481	0.4618	0.0182	0.4454	149.9462	-29.4879	170.3194
38	0.1128	0.0805	-0.1643	0.0453	0.0372	0.0311	0.1597	0.214	0.2233	0.0637	-0.117	-0.0168	0.1192	-0.2951	0	0.3176	-0.0003	0.0844	0.359	-0.0122	0.5388	153.4273	-25.4183	154.7058
39	0.1481	-0.0596	0.1741	0.0343	-0.0677	0.106	0.0878	0.1299	0.0227	-0.0707	-0.204	-0.0511	-0.0869	0.2713	0	0.3931	-0.0665	0.0499	0.3602	0.0643	0.4649	163.2779	-28.1113	152.6092
40	-0.0091	0.0011	0.0083	0.0049	-0.0142	0.1148	0.131	-0.0018	-0.3035	0.1404	0.0435	0.3313	-0.2289	-0.0272	-0	0.3235	-0.0747	0.0442	0.305	0.0142	0.5075	167.4483	-40.0481	161.1485
41	0.172	-0.0582	0.2014	-0.0016	-0.0718	0.2054	-0.0904	-0.1886	0.1135	0.1768	0.0853	0.0433	0.0397	0.1936	-0	0.401	-0.0872	0.0225	0.4361	0.0373	0.538	173.733	-34.3446	167.1768

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 55 through 223 )	A	55 - 223
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 224 through 315 )	A	224 - 315
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 316 through 389 )	A	316 - 389
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 55 through 110 )	B	55 - 110
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 111 through 159 )	B	111 - 159
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 160 through 205 )	B	160 - 205
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 206 through 260 )	B	206 - 260
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 261 through 315 )	B	261 - 315
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 316 through 343 )	B	316 - 343
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 344 through 389 )	B	344 - 389
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 51 through 68 )	C	51 - 68
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 69 through 276 )	C	69 - 276
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 277 through 303 )	C	277 - 303
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 304 through 389 )	C	304 - 389
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 50 through 68 )	D	50 - 68
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 69 through 205 )	D	69 - 205
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 206 through 260 )	D	206 - 260
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 261 through 315 )	D	261 - 315
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 316 through 389 )	D	316 - 389
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 55 through 115 )	E	55 - 115
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 116 through 276 )	E	116 - 276
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 277 through 303 )	E	277 - 303
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 304 through 389 )	E	304 - 389
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 52 through 68 )	F	52 - 68
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 69 through 123 )	F	69 - 123
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 124 through 141 )	F	124 - 141
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 142 through 223 )	F	142 - 223
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 224 through 269 )	F	224 - 269
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 270 through 315 )	F	270 - 315
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 316 through 343 )	F	316 - 343
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 344 through 389 )	F	344 - 389
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 50 through 68 )	G	50 - 68
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 69 through 223 )	G	69 - 223
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 224 through 303 )	G	224 - 303
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 304 through 389 )	G	304 - 389
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 55 through 93 )	H	55 - 93
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 94 through 205 )	H	94 - 205
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 206 through 260 )	H	206 - 260
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 261 through 315 )	H	261 - 315
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 316 through 343 )	H	316 - 343
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 344 through 389 )	H	344 - 389

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