PDB-4q2b: The crystal structure of an endo-1,4-D-glucanase from Pseudomonas...

ID or keywords:

Entry

Database: PDB / ID: 4q2b

Title

The crystal structure of an endo-1,4-D-glucanase from Pseudomonas putida KT2440

Components

Endo-1,4-beta-D-glucanase

Keywords

HYDROLASE / structural genomics / PSI-Biology / protein structure initiative / midwest center for structural genomics / MCSG

Function / homology

Function and homology information

Hydrolases; Glycosylases; Glycosidases, i.e. enzymes that hydrolyse O- and S-glycosyl compounds / cellulase activity / cellulose catabolic process
Similarity search - Function

Biological species

Pseudomonas putida (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.12 Å

Authors

Tan, K. / Joachimiak, G. / Endres, M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: The crystal structure of an endo-1,4-D-glucanase from Pseudomonas putida KT2440
Authors: Tan, K. / Joachimiak, G. / Endres, M. / Joachimiak, A.

History

Deposition	Apr 7, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 25, 2014	Provider: repository / Type: Initial release
Revision 1.1	Apr 29, 2015	Group: Non-polymer description
Revision 1.2	Oct 16, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4q2b.cif.gz	826.7 KB	Display	PDBx/mmCIF format
PDB format	pdb4q2b.ent.gz	690.2 KB	Display	PDB format
PDBx/mmJSON format	4q2b.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/q2/4q2b ftp://data.pdbj.org/pub/pdb/validation_reports/q2/4q2b	HTTPS FTP

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Related structure data

Similar structure data	6sbb-d 2vat-3 2vax-1 1gt9-d 1n1y-d 3qbw-d 2vat-5 2vax-3 3rue-2 2vax-2 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-APC100145

Similar structure data

Other databases

TargetTrack: MCSG-APC100145

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#254 - Feb 2021 Cellulose Synthase similarity (1) #74 - Feb 2006 alpha-Amylase similarity (2) #134 - Feb 2011 Integrin similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #194 - Feb 2016 Designer Insulins similarity (1) #234 - Jun 2019 MDM2 and Cancer similarity (1) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (1)

Deposited unit

A: Endo-1,4-beta-D-glucanase

B: Endo-1,4-beta-D-glucanase

C: Endo-1,4-beta-D-glucanase

D: Endo-1,4-beta-D-glucanase

E: Endo-1,4-beta-D-glucanase

F: Endo-1,4-beta-D-glucanase

hetero molecules

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

1

A: Endo-1,4-beta-D-glucanase

B: Endo-1,4-beta-D-glucanase

hetero molecules

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

2

C: Endo-1,4-beta-D-glucanase

D: Endo-1,4-beta-D-glucanase

hetero molecules

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

3

E: Endo-1,4-beta-D-glucanase

F: Endo-1,4-beta-D-glucanase

hetero molecules

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

Unit cell

Length a, b, c (Å)	126.938, 129.189, 165.115
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Details

It is predicted that the chains A and B, C and D, and E and F form dimers respectively.

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Endo-1,4-beta-D-glucanase Mass: 38894.129 Da / Num. of mol.: 6 / Fragment: UNP residues 25-370 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas putida (bacteria) / Strain: KT2440 / Gene: PP_2637 / Plasmid: pMCSG68 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pGrow7-K / References: UniProt: Q88JL2

#1: Protein

Endo-1,4-beta-D-glucanase

Mass: 38894.129 Da / Num. of mol.: 6 / Fragment: UNP residues 25-370
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas putida (bacteria) / Strain: KT2440 / Gene: PP_2637 / Plasmid: pMCSG68 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pGrow7-K / References: UniProt: Q88JL2

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Non-polymers , 7 types, 925 molecules

#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER Mass: 122.143 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#4: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: CH₂O₂
#5: Chemical	ChemComp-MLA / MALONIC ACID / DICARBOXYLIC ACID C3 / PROPANEDIOLIC ACID / METHANEDICARBOXYLIC ACID Mass: 104.061 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₄O₄
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Chemical	ChemComp-IMD / IMIDAZOLE Mass: 69.085 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₅N₂
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 900 / 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: 2.9 Å³/Da / Density % sol: 57.6 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.09M malonic acid, 0.0125M ammonium citratic tribasic, 0.006M succinic acid, 0.015M DL-malic acid, 0.01M sodium acetate, 0.025M sodium formate, 0.008M ammonium tartrate, 0.1M HEPES:NaOH, ...Details: 0.09M malonic acid, 0.0125M ammonium citratic tribasic, 0.006M succinic acid, 0.015M DL-malic acid, 0.01M sodium acetate, 0.025M sodium formate, 0.008M ammonium tartrate, 0.1M HEPES:NaOH, 10% (w/v) PEG MME 5000, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal

Density Matthews: 2.9 Å³/Da / Density % sol: 57.6 %

Crystal grow

Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 0.09M malonic acid, 0.0125M ammonium citratic tribasic, 0.006M succinic acid, 0.015M DL-malic acid, 0.01M sodium acetate, 0.025M sodium formate, 0.008M ammonium tartrate, 0.1M HEPES:NaOH, ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97938 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 9, 2013 / Details: mirror
Radiation	Monochromator: Si 111 crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97938 Å / Relative weight: 1
Reflection	Resolution: 2.12→41 Å / Num. all: 153814 / Num. obs: 153814 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -5 / Redundancy: 6 % / B_iso Wilson estimate: 35.14 Å² / R_merge(I) obs: 0.081 / Net I/σ(I): 29.9
Reflection shell	Resolution: 2.12→2.16 Å / Redundancy: 5.9 % / R_merge(I) obs: 0.685 / Mean I/σ(I) obs: 2.64 / Num. unique all: 7594 / % possible all: 100

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
SHELXD		phasing
MLPHARE		phasing
DM		model building
ARP		model building
WARP		model building
HKL-3000		phasing
PHENIX	(phenix.refine: 1.8.2_1309)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
DM		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.12→40.78 Å / SU ML: 0.21 / σ(F): 1.33 / Phase error: 21.81 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1981	7692	5.02 %	random
R_work	0.163	-	-	-
obs	0.1648	153197	99.48 %	-
all	-	153197	-	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.12→40.78 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16085	0	124	900	17109

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	16741
X-RAY DIFFRACTION	f_angle_d	1.053	22867
X-RAY DIFFRACTION	f_dihedral_angle_d	14.338	5913
X-RAY DIFFRACTION	f_chiral_restr	0.07	2367
X-RAY DIFFRACTION	f_plane_restr	0.005	3004

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 (%)
2.12-2.1434	0.2797	231	0.2374	4697	X-RAY DIFFRACTION	97
2.1434-2.1686	0.2734	270	0.2216	4812	X-RAY DIFFRACTION	100
2.1686-2.195	0.2466	250	0.2114	4833	X-RAY DIFFRACTION	100
2.195-2.2228	0.2689	234	0.2116	4837	X-RAY DIFFRACTION	100
2.2228-2.2521	0.2734	257	0.2061	4791	X-RAY DIFFRACTION	100
2.2521-2.2829	0.259	247	0.2053	4844	X-RAY DIFFRACTION	100
2.2829-2.3155	0.2586	263	0.2023	4830	X-RAY DIFFRACTION	100
2.3155-2.3501	0.2515	258	0.2002	4812	X-RAY DIFFRACTION	100
2.3501-2.3868	0.2616	240	0.1962	4845	X-RAY DIFFRACTION	100
2.3868-2.4259	0.2318	250	0.1875	4787	X-RAY DIFFRACTION	100
2.4259-2.4678	0.2421	266	0.1823	4799	X-RAY DIFFRACTION	100
2.4678-2.5126	0.2418	236	0.1834	4863	X-RAY DIFFRACTION	100
2.5126-2.561	0.2497	263	0.1758	4807	X-RAY DIFFRACTION	99
2.561-2.6132	0.2009	241	0.1758	4859	X-RAY DIFFRACTION	99
2.6132-2.67	0.23	274	0.1812	4801	X-RAY DIFFRACTION	100
2.67-2.7321	0.2572	249	0.1828	4811	X-RAY DIFFRACTION	99
2.7321-2.8004	0.2149	275	0.1791	4803	X-RAY DIFFRACTION	99
2.8004-2.8761	0.2456	262	0.1824	4877	X-RAY DIFFRACTION	100
2.8761-2.9607	0.2216	243	0.1814	4818	X-RAY DIFFRACTION	99
2.9607-3.0563	0.2	281	0.1801	4804	X-RAY DIFFRACTION	99
3.0563-3.1655	0.2489	270	0.1873	4857	X-RAY DIFFRACTION	100
3.1655-3.2922	0.2276	259	0.178	4847	X-RAY DIFFRACTION	100
3.2922-3.4419	0.2179	252	0.1699	4873	X-RAY DIFFRACTION	100
3.4419-3.6233	0.1916	252	0.1587	4887	X-RAY DIFFRACTION	100
3.6233-3.8501	0.1645	272	0.1465	4869	X-RAY DIFFRACTION	100
3.8501-4.1471	0.162	259	0.1396	4893	X-RAY DIFFRACTION	100
4.1471-4.564	0.1454	244	0.1205	4922	X-RAY DIFFRACTION	100
4.564-5.2232	0.1549	258	0.1263	4968	X-RAY DIFFRACTION	100
5.2232-6.5763	0.1768	270	0.1491	4994	X-RAY DIFFRACTION	100
6.5763-40.7878	0.1591	266	0.1547	5065	X-RAY DIFFRACTION	97

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	3.9529	-5.3377	0.4642	7.6825	0.4852	4.5218	0.2079	0.3467	0.1339	-0.7379	-0.24	-0.0256	-0.2954	0.0318	-0.0379	0.4828	0.0129	-0.0261	0.2261	0.0003	0.2528	71.5713	16.8539	10.427
2	3.8996	-0.8427	-0.3043	3.9196	0.8384	2.416	0.0963	0.2804	-0.2327	-0.4695	-0.1589	0.0727	0.1627	-0.0538	0.0855	0.3107	0.003	-0.0328	0.1773	-0.0201	0.1713	70.4944	9.9859	20.9297
3	1.7717	0.281	-0.2986	3.5547	0.1842	1.9244	0.0504	-0.0781	-0.0443	0.0992	0.0006	-0.3698	0.1827	0.2386	-0.0503	0.1944	0.0312	-0.0177	0.1908	-0.022	0.2066	78.5889	17.6942	36.9292
4	3.4011	2.2512	0.4202	2.1948	-1.0846	6.2821	0.0595	0.2712	0.1317	-0.2669	0.0736	-0.2355	-0.1549	-0.0158	-0.1528	0.2048	0.0028	-0.0123	0.101	-0.0266	0.2346	76.9661	29.044	29.3909
5	6.404	0.5194	-2.6792	4.7928	-3.94	4.1041	0.1205	-0.1815	0.4992	-0.1841	-0.0578	-0.4028	-0.2708	0.3434	-0.0125	0.2974	-0.0486	0.0269	0.1958	-0.046	0.3077	77.2391	39.6506	30.6358
6	6.5607	-1.2691	2.5182	7.2838	-1.8822	8.3678	0.0551	1.0728	0.6731	-0.2344	-0.3709	-1.1971	-0.4825	1.3695	0.2002	0.3335	-0.0664	0.1598	0.408	0.0312	0.4961	87.3912	36.5639	23.0699
7	5.1634	-0.8927	-1.3875	6.3194	0.7365	3.614	0.2351	0.4874	0.2781	-0.7036	-0.2372	-0.2767	-0.2622	-0.2284	0.0169	0.3609	0.0674	0.0303	0.2305	0.0491	0.2745	71.4667	39.691	20.3426
8	4.6692	-0.9205	1.2933	4.6944	0.9315	2.5583	0.1899	0.3255	0.2737	-0.7229	-0.2664	0.1559	-0.3597	-0.1593	0.0486	0.3016	0.0334	-0.0687	0.1684	-0.0258	0.2846	65.3263	26.9917	21.3826
9	6.0513	6.2593	1.0256	7.1291	0.7128	3.566	0.2403	-0.375	-0.2139	0.748	-0.254	-0.2508	0.3477	0.0953	-0.0097	0.5349	0.0583	-0.0046	0.2715	-0.0193	0.2346	74.6601	-3.0346	71.8926
10	5.5621	1.7923	-0.024	3.7915	-0.0889	2.6626	0.0595	-0.305	0.1613	0.3459	-0.1739	-0.0902	-0.2447	0.0388	0.133	0.3945	0.0526	-0.0145	0.1756	-0.0122	0.1673	72.9733	4.3272	61.609
11	6.0111	-1.15	-2.2138	4.1788	0.8869	3.7131	-0.1174	-0.1975	0.0281	-0.2721	0.0944	-0.358	-0.1568	0.2644	-0.0057	0.3304	0.0005	0.0028	0.1604	0.0089	0.2213	77.9856	3.9406	45.7764
12	5.3218	-1.9862	1.1264	2.9888	-1.1265	1.5331	-0.0152	0.0283	-0.0046	-0.3714	-0.057	-0.0244	0.1694	0.0392	0.0545	0.4211	-0.0141	0.0423	0.1967	-0.0239	0.287	75.5138	-6.4548	44.211
13	4.0338	-0.079	-1.2074	4.3262	0.4452	2.2156	-0.2756	-0.1842	-0.3221	0.013	0.2467	-0.5398	0.5119	0.2352	0.023	0.449	0.0608	0.064	0.2397	-0.021	0.3428	83.2388	-16.4614	49.4889
14	3.6625	0.5692	-3.0498	4.8328	-0.1017	4.6927	-0.4784	-0.8359	-0.4883	0.6686	0.1647	-0.1985	1.3918	0.832	0.1784	0.8061	0.1853	0.0335	0.3438	0.0529	0.3938	81.171	-24.2162	60.1344
15	9.2543	2.2699	-0.948	8.4036	-0.9945	3.7733	-0.2112	-0.653	-0.4956	1.0819	0.0608	-0.5311	0.6002	0.1047	0.1017	0.5505	0.0863	-0.0032	0.2768	-0.0045	0.2901	76.1251	-13.5662	67.0733
16	4.4359	-0.095	-3.0338	7.1186	-0.4268	2.17	-0.1312	-0.0895	0.1714	0.2721	-0.013	0.2419	0.0774	-0.7113	0.2312	0.4159	-0.0937	0.016	0.2887	-0.063	0.2977	61.5097	-12.6887	56.232
17	3.5075	-1.3076	-0.1782	3.8761	-0.9986	2.7393	-0.0541	-0.309	0.1482	0.4379	-0.0105	0.0989	-0.2647	-0.2051	0.0693	0.1715	-0.0265	0.0282	0.2809	-0.045	0.1907	54.0303	-26.8632	27.8109
18	1.2645	0.03	0.2357	0.8795	0.0327	0.9781	-0.069	-0.022	0.0745	-0.0042	0.0137	-0.0752	-0.0615	-0.0257	0.0637	0.13	-0.0009	0.0137	0.1956	-0.0227	0.2164	68.6466	-22.0711	14.712
19	4.4695	1.3367	1.1772	6.8745	3.8471	4.2965	-0.2284	0.5556	0.4284	-0.7329	0.1467	0.1544	-0.2083	-0.0951	0.0802	0.3215	-0.1051	-0.0307	0.4183	0.0725	0.2643	41.2004	-17.1555	-28.157
20	3.831	0.516	-0.1109	3.9135	0.3583	2.7177	-0.1752	0.3879	0.1217	-0.3643	0.1042	-0.2914	-0.2924	0.1679	0.0747	0.1725	-0.0463	0.0129	0.3278	-0.0038	0.1793	47.7126	-20.5209	-17.8245
21	3.4438	-0.0117	0.1169	1.4294	-0.1481	2.0237	-0.1131	-0.236	-0.1374	0.0547	0.0678	-0.1988	-0.0338	0.1082	0.0897	0.1402	-0.0003	-0.0234	0.2705	-0.0089	0.2408	49.7419	-23.8138	-4.0094
22	3.0206	-0.1981	0.1053	1.2093	-0.3611	1.1177	-0.113	-0.361	0.5003	0.2101	0.0644	-0.076	-0.2594	-0.0217	0.0402	0.2004	-0.0051	-0.0352	0.291	-0.1073	0.2941	36.908	-14.157	0.2627
23	3.766	0.4037	0.0135	2.8546	0.1071	2.3332	-0.1635	0.1695	0.8444	-0.3566	0.299	-0.1311	-0.3944	0.2615	0.0045	0.2176	-0.0249	-0.0117	0.2776	-0.0369	0.4294	30.3991	-10.4909	-9.7383
24	6.2002	-4.5788	3.3249	4.0603	-3.4246	5.2448	-0.3022	-0.5448	-0.001	0.0072	0.4178	0.7563	-0.1582	-0.623	-0.0889	0.1914	-0.0257	-0.0274	0.3235	-0.0676	0.3901	19.7027	-19.0037	-6.496
25	4.6454	0.6304	2.6787	9.1165	3.5396	8.2695	-0.7351	-0.2068	1.0589	-0.717	0.1271	0.4502	-1.446	-0.1224	0.4759	0.3856	0.0107	-0.0716	0.2448	-0.0368	0.6464	21.2262	-4.0268	-12.6122
26	5.6233	2.2186	-1.4308	5.6267	-1.7732	1.6467	-0.2174	0.3147	0.3774	-0.5843	0.2198	0.4353	0.0753	-0.0799	0.0379	0.2526	-0.039	-0.1274	0.2759	0.0052	0.3151	18.169	-18.8304	-19.1239
27	7.2131	0.6609	0.3329	4.7519	3.0317	1.9372	-0.4849	1.0935	1.1782	-0.8807	0.5407	0.318	-0.3014	-0.0955	-0.0817	0.3207	-0.0877	-0.1151	0.4726	0.0969	0.4295	30.261	-17.2779	-24.0949
28	7.2754	1.4714	-1.8541	4.277	2.026	6.6868	-0.3261	0.2538	-0.493	0.0655	0.2247	-0.1098	0.3214	0.3981	0.0797	0.1331	-0.0485	0.0304	0.2883	-0.069	0.2825	31.7	-32.9333	-15.1953
29	4.1677	1.1997	1.1733	5.0148	-0.1053	4.4791	-0.002	0.004	-0.4178	0.3894	-0.0558	-0.516	0.2001	0.1718	0.0786	0.3556	0.0605	-0.0068	0.2893	0.0333	0.3888	125.2108	-28.2282	49.9569
30	1.7627	-0.3574	0.1772	3.5081	-0.0194	2.0131	-0.057	-0.3536	0.0424	1.027	-0.0763	0.2351	-0.0996	-0.0513	0.1014	0.6535	-0.0281	0.0535	0.3831	-0.0236	0.3492	116.9403	-12.4644	57.9882
31	9.7594	0.2697	-1.6845	3.4281	-0.7972	3.1215	0.1588	0.8061	0.4473	-0.3586	0.0794	-0.3197	-0.7929	0.0244	-0.2912	0.5728	-0.0163	0.0685	0.3652	-0.0201	0.355	131.4216	17.863	18.7544
32	6.8474	-0.0579	-3.2677	4.8652	0.1513	4.8032	0.2378	-0.2888	0.213	0.0904	-0.141	-0.2211	-0.8311	0.3638	-0.1444	0.4536	-0.0878	-0.0373	0.3727	-0.045	0.3325	132.0897	11.2997	29.266
33	8.5232	-0.7212	0.3416	5.2531	2.3203	8.1742	0.2931	-0.2308	1.3728	-0.0353	-0.146	1.4675	-1.4857	-0.8189	-0.1087	0.627	0.1278	0.1409	0.4421	-0.0798	0.6703	116.5718	17.3461	27.9909
34	5.1915	-0.6072	-2.0266	3.5687	-2.5783	4.3412	-0.1499	-0.3734	-0.0057	0.1175	-0.1101	-0.4392	-0.1724	0.5321	0.2186	0.3068	-0.0493	-0.0248	0.3529	-0.0475	0.2587	133.2404	0.2859	32.6261
35	5.824	-3.3163	-2.0825	5.837	-3.1441	5.6593	0.226	0.3041	-0.0495	0.3255	-0.3311	0.8993	0.1763	-0.4096	0.1238	0.367	-0.104	0.025	0.4349	-0.116	0.4524	115.8949	-8.011	27.0284
36	3.086	-0.3894	0.8773	4.229	-1.3098	7.4613	-0.2267	0.0633	-0.377	-0.1572	-0.0632	-0.2782	0.5389	0.1682	0.2818	0.2929	0.0026	0.0727	0.2918	-0.055	0.3782	128.6051	-9.5285	23.9317
37	4.3397	1.9802	0.0279	2.7849	-0.3243	3.6292	-0.0541	0.4892	-0.5395	-0.332	-0.15	0.1768	0.1875	-0.4138	0.2011	0.4008	-0.0238	0.0101	0.4199	-0.1802	0.3961	122.2643	-7.0406	14.1824
38	5.7129	-0.9857	0.0288	9.0796	-4.2319	3.7295	0.023	1.1888	-0.7438	-1.11	0.0677	0.2454	0.8114	0.078	-0.0637	0.5959	-0.0824	0.1284	0.6232	-0.2309	0.4246	130.9063	-9.1636	3.8887
39	9.4485	5.4434	-2.5378	4.7425	-4.1627	5.6647	-0.9095	2.1375	-0.0409	-1.3551	1.0615	0.6262	0.56	-1.6354	-0.1528	0.6703	-0.1124	-0.0628	0.9305	-0.1561	0.4922	120.0884	-1.7277	1.7578
40	7.9809	-1.7354	-0.4013	9.222	1.5812	4.1567	-0.2978	0.6204	-0.4684	-0.863	0.1379	-0.3923	0.2643	-0.2115	0.1742	0.5617	-0.0432	0.1674	0.6521	-0.0632	0.3771	136.2235	1.0712	1.4826
41	6.9714	-2.3272	-0.0363	4.5493	1.4752	3.0015	0.1383	0.5707	-0.2914	-0.3733	-0.1353	-0.1613	-0.3994	0.4446	0.0271	0.4243	-0.0707	0.1547	0.4955	-0.044	0.4004	138.5716	5.3938	14.3952

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 24 through 53 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 54 through 134 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 135 through 234 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 235 through 260 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 261 through 278 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 279 through 297 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 298 through 327 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 328 through 365 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 23 through 53 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 54 through 134 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 135 through 175 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 176 through 211 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 212 through 278 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 279 through 327 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 328 through 348 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 349 through 366 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 23 through 114 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 115 through 365 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 23 through 53 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 54 through 134 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 135 through 156 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 157 through 232 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 233 through 253 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 254 through 278 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 279 through 297 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 298 through 327 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 328 through 348 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 349 through 366 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 24 through 134 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 135 through 365 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 23 through 53 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 54 through 96 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 97 through 114 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 115 through 156 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 157 through 175 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 176 through 212 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 213 through 260 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 261 through 278 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 279 through 297 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 298 through 327 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 328 through 365 )

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