PDB-4wiw: Crystal structure of C-terminal domain of putative chitinase from...

ID or keywords:

Entry

Database: PDB / ID: 4wiw

Title

Crystal structure of C-terminal domain of putative chitinase from Desulfitobacterium hafniense DCB-2

Components

Glycoside hydrolase family 18

Keywords

HYDROLASE / Structural Genomics / PSI-Biology / Midwest Center for Structural Genomics / MCSG / glycoside hydrolase family 18

Function / homology

Function and homology information

chitin binding / carbohydrate metabolic process / hydrolase activity / metal ion binding
Similarity search - Function

Biological species

Desulfitobacterium hafniense (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.637 Å

Authors

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

Citation

Journal: To Be Published
Title: Crystal structure of C-terminal domain of putative chitinase from Desulfitobacterium hafniense DCB-2
Authors: Chang, C. / Tesar, C. / Endres, M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

History

Deposition	Sep 26, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 8, 2014	Provider: repository / Type: Initial release
Revision 1.1	Feb 4, 2015	Group: Derived calculations
Revision 1.2	Nov 22, 2017	Group: Derived calculations / Other ...Derived calculations / Other / Refinement description / Source and taxonomy Category: entity_src_gen / pdbx_database_status ...entity_src_gen / pdbx_database_status / pdbx_struct_oper_list / software Item: _entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3	Dec 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / refine_hist / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _refine_hist.number_atoms_total / _refine_hist.pdbx_number_atoms_nucleic_acid / _refine_hist.pdbx_number_atoms_protein / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr1_symmetry / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry
Revision 1.4	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	4wiw_validation.pdf.gz	469.8 KB	Display	wwPDB validaton report
Full document	4wiw_full_validation.pdf.gz	486.6 KB	Display
Data in XML	4wiw_validation.xml.gz	71.7 KB	Display
Data in CIF	4wiw_validation.cif.gz	98.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wi/4wiw ftp://data.pdbj.org/pub/pdb/validation_reports/wi/4wiw	HTTPS FTP

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Related structure data

Similar structure data	6c3i-1 6vhx-1 2cnc-d 4rnv-4 1ewy-2 1pxg-d 3log-1 6ica-2 2g5f-4 3x21-3 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) 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-APC113146

Similar structure data

Other databases

TargetTrack: MCSG-APC113146

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Glycoside hydrolase family 18

B: Glycoside hydrolase family 18

C: Glycoside hydrolase family 18

D: Glycoside hydrolase family 18

E: Glycoside hydrolase family 18

F: Glycoside hydrolase family 18

hetero molecules

237 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Glycoside hydrolase family 18

hetero molecules

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

2

B: Glycoside hydrolase family 18

hetero molecules

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

3

C: Glycoside hydrolase family 18

hetero molecules

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

4

D: Glycoside hydrolase family 18

hetero molecules

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

5

E: Glycoside hydrolase family 18

hetero molecules

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

6

F: Glycoside hydrolase family 18

hetero molecules

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

Unit cell

Length a, b, c (Å)	79.933, 346.625, 193.442
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁

Components on special symmetry positions

ID	Model	Components
1	1	D-702- CA

Details

biological unit is the same as asym.

#1: Protein	Glycoside hydrolase family 18 / putative chitinase Mass: 39420.320 Da / Num. of mol.: 6 / Fragment: UNP residues 343-688 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Desulfitobacterium hafniense (bacteria) Strain: DCB-2 / Gene: Dhaf_4489 / Plasmid: pMCSG68 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)magic / References: UniProt: B8FWJ2
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 295 / Source method: isolated from a natural source / Formula: H₂O
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: 57.49 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5 / Details: 0.1 M Calcium Chloride, 20% PEG3350

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 0.97927 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 2, 2013

Radiation

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

Radiation wavelength

Wavelength: 0.97927 Å / Relative weight: 1

Reflection

Resolution: 2.5→50 Å / Num. all: 92199 / Num. obs: 92149 / % possible obs: 99.9 % / Redundancy: 11.6 % / B_iso Wilson estimate: 39.31 Å² / R_merge(I) obs: 0.134 / R_pim(I) all: 0.045 / R_rim(I) all: 0.138 / Χ²: 0.985 / Net I/av σ(I): 17.085 / Net I/σ(I): 5.6 / Num. measured all: 1068698

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	Num. unique all	CC_1/2	R_pim(I) all	Χ²	% possible all	R_merge(I) obs	R_rim(I) all
2.5-2.52	10.6	2238	0.798	0.447	0.736	100
2.52-2.54	10.8	2279	0.851	0.4	0.75	100
2.54-2.57	10.9	2325	0.817	0.423	0.746	100
2.57-2.59	11.2	2235	0.854	0.378	0.741	99.9
2.59-2.61	11.3	2267	0.87	0.353	0.763	100
2.61-2.64	11.4	2315	0.856	0.346	0.769	99.9
2.64-2.67	11.5	2250	0.886	0.306	0.781	100	0.983
2.67-2.69	11.7	2285	0.904	0.276	0.782	100	0.893	0.936
2.69-2.72	11.6	2266	0.912	0.254	0.798	100	0.817	0.857
2.72-2.75	11.6	2300	0.924	0.239	0.8	100	0.769	0.807
2.75-2.78	11.7	2267	0.925	0.238	0.813	100	0.771	0.809
2.78-2.82	11.7	2320	0.946	0.208	0.811	100	0.674	0.706
2.82-2.85	11.6	2284	0.943	0.185	0.847	100	0.593	0.622
2.85-2.89	11.8	2264	0.952	0.177	0.849	100	0.576	0.603
2.89-2.92	11.7	2289	0.964	0.157	0.865	100	0.506	0.53
2.92-2.96	11.7	2283	0.961	0.145	0.896	100	0.465	0.488
2.96-3.01	11.8	2294	0.962	0.139	0.903	100	0.446	0.468
3.01-3.05	11.7	2294	0.976	0.116	0.919	100	0.373	0.392
3.05-3.1	11.8	2273	0.974	0.105	0.953	100	0.338	0.355
3.1-3.15	11.8	2287	0.981	0.093	0.985	100	0.298	0.313
3.15-3.2	11.8	2307	0.982	0.087	1.022	100	0.279	0.292
3.2-3.26	11.8	2288	0.985	0.078	1.063	100	0.25	0.262
3.26-3.32	11.7	2309	0.986	0.068	1.081	100	0.216	0.227
3.32-3.39	11.9	2276	0.984	0.067	1.15	100	0.214	0.224
3.39-3.47	11.8	2309	0.986	0.064	1.145	100	0.203	0.213
3.47-3.55	11.9	2281	0.991	0.056	1.171	100	0.179	0.188
3.55-3.64	11.8	2319	0.989	0.051	1.186	100	0.162	0.17
3.64-3.73	11.8	2295	0.99	0.047	1.261	100	0.148	0.156
3.73-3.84	11.8	2324	0.992	0.045	1.295	100	0.142	0.149
3.84-3.97	11.7	2314	0.991	0.041	1.367	100	0.13	0.137
3.97-4.11	11.7	2281	0.992	0.039	1.385	100	0.121	0.128
4.11-4.27	11.6	2326	0.993	0.036	1.374	100	0.114	0.119
4.27-4.47	11.5	2327	0.994	0.034	1.368	99.9	0.105	0.111
4.47-4.7	11.5	2329	0.995	0.031	1.315	100	0.097	0.102
4.7-5	11.6	2330	0.994	0.029	1.22	100	0.091	0.095
5-5.38	11.4	2343	0.995	0.027	1.032	100	0.086	0.091
5.38-5.93	11.7	2331	0.995	0.026	0.891	100	0.084	0.088
5.93-6.78	11.8	2382	0.994	0.025	0.809	100	0.08	0.084
6.78-8.54	12.1	2374	0.996	0.022	0.807	100	0.072	0.075
8.54-50	11.3	2489	0.995	0.021	0.85	98.5	0.071	0.074

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Processing

Software

Name	Version	Classification
HKL-3000		phasing
PHENIX	(phenix.refine: 1.8.3_1479)	refinement
PDB_EXTRACT	3.15	data extraction
SCALEPACK		data scaling
SBC-Collect		data collection

Refinement

Method to determine structure:

SAD / Resolution: 2.637→39.14 Å / FOM work R set: 0.8175 / SU ML: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 24.85 / Stereochemistry target values: MLHL

	R_factor	Num. reflection	% reflection
R_free	0.2358	3641	4.97 %
R_work	0.1844	69565	-
obs	0.187	73206	91.98 %

Solvent computation

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

Displacement parameters

B_iso max: 158.43 Å² / B_iso mean: 47.56 Å² / B_iso min: 12.35 Å²

Refinement step

Cycle: final / Resolution: 2.637→39.14 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16357	0	19	295	16671
B_iso mean	-	-	54.76	35.14	-
Num. residues	-	-	-	-	2089

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	16851
X-RAY DIFFRACTION	f_angle_d	0.658	22996
X-RAY DIFFRACTION	f_chiral_restr	0.025	2482
X-RAY DIFFRACTION	f_plane_restr	0.003	2941
X-RAY DIFFRACTION	f_dihedral_angle_d	11.504	5949

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 26

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.6374-2.6721	0.3307	107	0.2631	1794	1901	62
2.6721-2.7087	0.3036	85	0.2475	1991	2076	70
2.7087-2.7474	0.3253	107	0.2313	2135	2242	73
2.7474-2.7884	0.2951	103	0.2375	2218	2321	77
2.7884-2.832	0.323	110	0.246	2346	2456	81
2.832-2.8784	0.3043	132	0.2496	2465	2597	86
2.8784-2.928	0.2898	130	0.2502	2562	2692	90
2.928-2.9812	0.339	124	0.2437	2757	2881	94
2.9812-3.0385	0.3714	138	0.248	2803	2941	97
3.0385-3.1005	0.3104	173	0.2426	2773	2946	97
3.1005-3.1679	0.2669	137	0.2432	2832	2969	98
3.1679-3.2416	0.3145	167	0.2329	2787	2954	97
3.2416-3.3226	0.2447	153	0.2189	2812	2965	97
3.3226-3.4124	0.2833	152	0.2084	2798	2950	98
3.4124-3.5128	0.2427	160	0.2097	2761	2921	96
3.5128-3.6261	0.2814	149	0.1974	2849	2998	98
3.6261-3.7556	0.2214	175	0.1812	2792	2967	98
3.7556-3.9058	0.2281	137	0.1713	2825	2962	97
3.9058-4.0834	0.2206	158	0.1557	2795	2953	97
4.0834-4.2984	0.194	152	0.1449	2829	2981	97
4.2984-4.5673	0.1659	147	0.1302	2850	2997	98
4.5673-4.9194	0.1757	140	0.1231	2879	3019	98
4.9194-5.4133	0.1816	161	0.1337	2900	3061	99
5.4133-6.1939	0.2076	139	0.1514	2946	3085	99
6.1939-7.7936	0.2075	151	0.1802	2976	3127	99
7.7936-39.1441	0.1806	154	0.1661	3090	3244	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	0.7731	0.0576	0.4358	1.6071	0.0385	1.5894	0.1343	-0.2552	0.9164	-0.3463	-0.0123	-0.0852	-0.4015	-0.0007	-0.0103	0.3186	-0.0648	0.0197	0.394	-0.2937	0.7346	-13.6153	75.8422	69.3749
2	0.2353	0.5053	0.0056	4.979	0.5725	1.315	0.1097	-0.3902	0.2878	0.3236	-0.1876	-0.1339	-0.1938	0.3574	0.0293	0.2944	-0.087	-0.0134	0.4964	-0.2273	0.4512	-10.4694	63.2826	77.0582
3	1.8905	0.3361	-0.0206	2.5885	-0.189	2.1053	0.0887	-0.5255	0.2224	0.3531	0.0251	-0.0682	0.0239	0.0183	-0.1014	0.3012	-0.0147	-0.0315	0.4536	-0.1212	0.2701	-23.7744	54.8454	75.9163
4	1.6584	0.7331	-0.9227	1.3924	-0.615	3.6211	-0.1945	-0.3317	0.3859	-0.2562	-0.0799	0.0221	-0.0799	-0.0713	0.2838	0.2877	-0.064	-0.0108	0.2473	-0.1231	0.4107	-27.7352	62.2696	60.3638
5	1.8216	-2.5381	-0.7886	7.2739	3.4504	2.9454	0.2371	0.0643	0.481	-0.4849	-0.0762	-0.5281	-0.4527	0.3926	-0.1912	0.2455	-0.0493	0.0285	0.2868	0.0207	0.2732	-12.2381	55.6133	45.591
6	2.4306	-0.8123	-1.4655	0.4351	-0.0216	2.5035	-0.0259	0.2561	0.0746	0.0748	0.1512	-0.3187	-0.2786	0.0365	-0.1025	0.2831	-0.0983	-0.0259	0.2332	0.0402	0.5441	-21.2642	72.097	44.7821
7	7.294	-5.8825	-5.6733	7.854	5.6865	7.4362	0.0239	-0.1483	0.346	0.034	0.0952	-0.2852	-0.1672	0.4227	-0.0524	0.2845	-0.0987	-0.0071	0.2743	0.0429	0.322	-14.4466	67.0273	42.032
8	0.9901	-0.5713	0.1235	1.9655	0.6304	2.462	0.1446	-0.0635	0.6003	-0.0215	-0.0274	0.064	-0.593	0.136	-0.0019	0.3232	-0.0607	0.0381	0.248	-0.2113	0.6617	-23.8718	75.959	60.7658
9	1.1163	0.9007	-1.0897	3.1154	-0.3585	2.7988	0.0564	-0.0869	0.0281	-0.1497	-0.2002	-0.2757	0.2279	0.2969	0.1453	0.2183	-0.0499	-0.0069	0.3022	0.1075	0.1838	3.1348	14.472	73.7596
10	5.9337	3.8261	0.3078	6.8611	0.2464	0.2406	-0.3871	0.7723	0.0467	-1.3755	0.331	-0.1809	0.3562	0.2538	0.0491	0.4609	-0.0428	0.0568	0.3504	0.0892	0.2936	-1.6103	6.4792	58.4643
11	2.9304	2.3825	0.3789	3.3123	0.1238	0.6879	-0.2645	0.2917	-0.0954	-0.3996	0.2939	-0.1122	0.0891	0.0485	-0.0809	0.3859	-0.0446	0.0837	0.3261	0.0356	0.1535	1.156	1.7778	61.8074
12	4.4591	0.8113	-0.5304	1.8644	0.426	1.7506	-0.1118	0.1802	-0.555	-0.3672	0.0678	-0.0673	0.2745	0.057	0.0593	0.4637	-0.0531	0.0476	0.2733	0.0676	0.2823	-5.971	-7.4807	69.4664
13	7.4873	0.439	0.2642	1.5576	1.477	1.4367	0.2579	0.3737	0.0509	-0.1551	-0.1264	-0.0048	0.4994	-0.0196	-0.1143	0.4404	-0.0306	0.001	0.2379	0.1077	0.2234	-7.9066	-6.5382	75.8379
14	1.7946	-0.2839	-1.2702	2.176	1.0163	1.2087	-0.0807	0.1033	0.0653	-0.2442	0.0782	0.3494	0.1368	-0.1553	-0.0101	0.2735	-0.093	-0.0477	0.2937	0.1195	0.268	-17.2428	5.5653	80.5835
15	4.3513	-1.9022	1.4339	3.4969	1.1763	2.4579	-0.185	-0.0411	0.5618	0.3815	0.3626	0.379	-0.2996	-0.3177	-0.2223	0.2638	-0.0308	0.0759	0.224	0.1148	0.3407	-17.0848	18.8291	89.3022
16	3.6123	-1.8519	-0.6196	3.4465	0.772	2.0037	-0.2102	-0.1003	0.3112	0.0042	0.277	0.1947	-0.0685	-0.1701	-0.0804	0.235	-0.0469	-0.0584	0.2153	0.1184	0.2655	-12.4299	14.4098	84.2159
17	8.1059	-6.6741	1.5979	9.9477	-1.8041	6.022	-0.0873	0.1171	0.4096	0.5571	-0.0847	-0.1805	-0.2808	-0.3329	0.1702	0.1907	-0.0039	0.0409	0.3159	0.053	0.2345	1.5409	16.7738	85.5687
18	1.8475	1.3524	-0.2125	3.3854	0.0151	2.8059	0.1409	0.0627	0.1402	-0.2173	0.2086	0.3771	0.0129	0.0236	-0.2608	0.362	-0.1597	0.0107	0.4234	-0.3249	0.8472	1.4694	90.4643	71.533
19	2.8965	1.6063	-0.0732	4.0263	0.6627	3.0186	-0.2707	-0.3557	0.0444	-0.1847	-0.1968	0.5762	0.4015	-0.4138	0.24	0.5268	-0.2129	-0.0524	0.492	-0.2735	0.8337	-3.4766	91.91	70.3945
20	2.9859	-1.7185	-0.8559	1.6022	-0.7121	2.6151	0.1675	0.4466	-0.2114	-0.8695	0.2115	0.2534	-0.3854	-0.1578	-0.2612	0.8338	-0.183	-0.172	0.4267	-0.206	0.7648	6.0194	107.0249	61.0127
21	1.3663	0.659	0.1039	1.9334	-0.1627	0.9602	0.0039	-0.1291	0.3242	-0.2232	-0.1028	0.2238	-0.0303	-0.0668	0.0957	0.4876	-0.1761	0.0283	0.3949	-0.3613	0.9178	13.8705	104.118	78.6299
22	2.952	-1.4934	-0.9973	1.4079	-0.0048	2.6623	0.205	-0.4067	-0.617	0.4226	-0.2159	-0.2604	0.1797	0.0252	0.0327	0.6377	-0.2853	-0.0483	0.5126	-0.0679	0.9604	22.2698	83.448	91.9126
23	3.9908	-0.655	-0.5031	0.821	-1.2714	2.9768	-0.0179	-0.4032	-0.2232	0.4516	-0.1586	0.4848	0.2029	-0.2723	0.2039	0.5205	-0.238	0.1169	0.5854	-0.294	0.6836	5.1349	91.0287	89.6668
24	2.1395	-0.5673	0.0161	3.4125	-0.3212	0.8274	-0.1057	0.0879	0.2387	0.3226	0.1224	0.5522	-0.2059	-0.3536	0.0018	0.409	0.2838	-0.0586	0.5495	-0.0496	0.6832	27.9378	24.9967	108.3661
25	2.0653	-1.4488	1.0502	2.5901	-1.7203	2.102	-0.1665	-0.0393	-0.2382	0.2001	-0.0826	0.456	-0.2889	-0.3146	0.1534	0.3817	0.2382	-0.0052	0.5023	-0.0958	0.9245	26.422	17.8786	108.3264
26	4.1047	-0.3432	0.9863	1.8254	-0.2266	1.8651	-0.1591	0.3044	-0.5739	-0.1052	-0.0888	0.9821	-0.0504	-0.2011	0.2793	0.3701	0.1118	0.0012	0.5289	-0.0999	0.88	31.4106	6.5529	105.8476
27	4.0029	-1.4129	2.4462	2.8547	-1.8238	2.6344	-0.3472	-0.4312	-0.1369	0.1236	0.2145	0.6723	-0.537	-0.5077	0.066	0.3366	0.1453	-0.0433	0.3477	-0.0747	0.529	44.417	10.1258	105.3216
28	0.4049	0.2147	-0.1218	2.1374	1.0318	1.4107	-0.1476	-0.0947	0.224	0.2649	0.1437	0.1027	0.03	-0.1895	-0.0032	0.4122	0.2083	-0.0752	0.3033	-0.078	0.4338	52.1276	19.503	109.3079
29	1.5776	-0.136	0.3775	1.2796	0.2862	1.4132	-0.2557	-0.1101	0.1299	0.1739	0.0248	0.2613	-0.4207	-0.0502	0.2179	0.4971	0.2191	-0.0447	0.3969	-0.1042	0.536	48.5393	22.1793	115.7868
30	0.439	0.3946	-0.0566	1.3808	0.9991	2.6272	-0.1376	-0.1769	0.528	0.379	0.1765	-0.0664	-0.318	0.0052	-0.1571	0.596	0.215	-0.1679	0.3325	-0.1391	0.81	54.9264	35.9951	112.8179
31	1.9874	0.1504	-0.2535	2.863	0.611	2.1222	-0.0253	-0.1467	0.5895	0.2354	0.0502	-0.0865	-0.3851	-0.2281	-0.0982	0.5062	0.2161	-0.121	0.3568	-0.0585	0.6371	48.5216	31.2105	110.4528
32	6.65	2.986	3.0619	3.8872	-0.6397	3.218	0.1855	0.0976	0.8827	-0.2218	-0.1706	0.4067	-1.0025	-0.571	0.0565	0.5956	0.1789	-0.1952	0.3971	-0.0533	0.7324	40.3056	36.7265	100.5118
33	0.8073	-0.5693	-0.0072	0.8936	-0.1443	0.0444	0.0704	0.2193	-0.1075	0.0643	-0.0031	-0.3815	0.1849	0.2545	-0.1995	0.5792	0.3982	-0.2442	0.6021	-0.2462	0.8354	13.0198	39.9882	104.8306
34	1.9272	-1.0388	-0.921	2.9943	1.4273	2.1843	-0.0863	0.0288	0.4112	0.2789	-0.1172	-0.6007	0.048	0.2701	0.2567	0.4653	0.2053	-0.2513	0.58	-0.1952	0.9855	18.189	53.4449	108.8215
35	5.4279	-0.9957	-0.3662	1.5678	-0.6353	2.1145	0.1623	0.1496	0.5224	0.0619	-0.1024	-0.3941	-0.3157	0.1781	-0.0377	0.4593	0.1335	-0.1676	0.4775	-0.1641	1.017	10.8266	64.5432	106.1607
36	3.4591	-0.332	-1.1651	2.3379	0.6487	2.2249	-0.0538	0.0434	0.6543	-0.1615	0.0574	-0.4946	0.2368	0.4676	-0.033	0.4844	0.2138	-0.0582	0.5434	-0.0249	0.9886	4.8813	62.8844	100.3342
37	1.5857	-0.0401	-0.1833	1.2432	-0.819	1.4182	0.1155	0.0393	0.2077	0.0706	-0.0286	0.0071	-0.0213	0.0748	-0.0347	0.5291	0.2156	-0.1769	0.4282	-0.1485	0.6677	-6.0069	50.1738	110.5478
38	1.3575	0.7083	-0.619	0.8069	0.7833	3.2019	0.053	-0.2254	-0.2513	0.5395	-0.0519	0.2214	0.3875	0.1715	-0.0674	0.6542	0.291	-0.1492	0.3734	-0.1133	0.7675	-10.9281	35.6405	116.5041
39	2.2415	1.4897	-1.5674	2.7122	0.6753	3.0993	-0.2796	-0.0749	0.0167	-0.0081	0.0947	-0.324	0.5586	0.107	0.1669	0.5017	0.243	-0.1366	0.4729	-0.1429	0.5617	0.1936	38.5297	101.445
40	1.4519	0.7504	0.1947	2.702	-0.0122	0.8711	0.0538	-0.4066	0.1554	0.2241	-0.0677	0.0175	0.0049	0.0335	0.0153	0.1794	-0.0123	0.0095	0.3439	-0.0065	0.1171	18.2734	40.339	69.2171
41	1.4263	0.0897	0.5074	0.6014	-0.0273	1.3347	-0.0221	-0.0121	0.0087	-0.0495	0.0039	0.0231	-0.0456	-0.0418	0.012	0.1435	-0.0087	0.0147	0.1993	0.0074	0.1274	22.7008	36.7951	48.9766

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 342 through 374 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 375 through 432 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 433 through 526 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 527 through 574 )	A
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 575 through 597 )	A
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 598 through 624 )	A
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 625 through 644 )	A
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 645 through 688 )	A
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 341 through 374 )	B
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 375 through 399 )	B
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 400 through 448 )	B
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 449 through 509 )	B
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 510 through 532 )	B
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 533 through 597 )	B
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 598 through 624 )	B
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 625 through 672 )	B
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 673 through 688 )	B
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 342 through 399 )	C
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 400 through 422 )	C
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 423 through 448 )	C
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 449 through 597 )	C
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 598 through 644 )	C
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 645 through 688 )	C
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 340 through 399 )	D
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 400 through 432 )	D
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 433 through 498 )	D
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 499 through 532 )	D
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 533 through 559 )	D
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 560 through 597 )	D
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 598 through 624 )	D
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 625 through 672 )	D
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 673 through 688 )	D
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 341 through 374 )	E
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 375 through 431 )	E
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 432 through 475 )	E
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 476 through 525 )	E
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 526 through 597 )	E
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 598 through 644 )	E
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 645 through 688 )	E
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 341 through 509 )	F
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 510 through 688 )	F

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