PDB-3i3o: 2.06 Angstrom resolution crystal structure of a short chain dehyd...

ID or keywords:

Entry

Database: PDB / ID: 3i3o

Title

2.06 Angstrom resolution crystal structure of a short chain dehydrogenase from Bacillus anthracis str. 'Ames Ancestor' in complex with NAD-acetone

Components

Short chain dehydrogenase

Keywords

OXIDOREDUCTASE / Short Chain Dehydrogenase / Structural Genomics / Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function and homology information

oxidoreductase activity, acting on CH-OH group of donors / nucleotide binding / metal ion binding
Similarity search - Function

Biological species

Bacillus anthracis str. 'Ames Ancestor' (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.06 Å

Authors

Halavaty, A.S. / Minasov, G. / Skarina, T. / Onopriyenko, O. / Peterson, S. / Savchenko, A. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To be Published
Title: 2.06 Angstrom resolution crystal structure of a short chain dehydrogenase from Bacillus anthracis str. 'Ames Ancestor' in complex with NAD-acetone
Authors: Halavaty, A.S. / Minasov, G. / Skarina, T. / Onopriyenko, O. / Peterson, S. / Savchenko, A. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Jun 30, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 4, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Nov 1, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.3	Sep 6, 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_initial_refinement_model / pdbx_struct_conn_angle / 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 / _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.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.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _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.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_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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Validation report

Summary document	3i3o_validation.pdf.gz	2.4 MB	Display	wwPDB validaton report
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Data in CIF	3i3o_validation.cif.gz	134.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/i3/3i3o ftp://data.pdbj.org/pub/pdb/validation_reports/i3/3i3o	HTTPS FTP

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Related structure data

Related structure data	1ydeS S: Starting model for refinement
Similar structure data	3ijr-1 3ijr-2 5u8p-1 2vwt-d 3r3s-d 1bdb-1 2y93-1 3svr-d 4eds-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetDB: IDP02499

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#90 - Jun 2007 Fatty Acid Synthase similarity (4) #77 - May 2006 Glucose Oxidase similarity (3) #188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (2) #216 - Dec 2017 Biodegradable Plastic similarity (2) #133 - Jan 2011 Nitric Oxide Synthase similarity (1) #203 - Nov 2016 Aminopeptidase 1 and Autophagy similarity (1) #75 - Mar 2006 Tissue Factor similarity (1)

Deposited unit

A: Short chain dehydrogenase

B: Short chain dehydrogenase

C: Short chain dehydrogenase

D: Short chain dehydrogenase

E: Short chain dehydrogenase

F: Short chain dehydrogenase

G: Short chain dehydrogenase

H: Short chain dehydrogenase

hetero molecules

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

1

A: Short chain dehydrogenase

B: Short chain dehydrogenase

C: Short chain dehydrogenase

D: Short chain dehydrogenase

hetero molecules

defined by author&software
130 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Short chain dehydrogenase

F: Short chain dehydrogenase

G: Short chain dehydrogenase

H: Short chain dehydrogenase

hetero molecules

defined by author&software
129 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	131.757, 168.156, 107.194
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Short chain dehydrogenase Mass: 31676.662 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus anthracis str. 'Ames Ancestor' (bacteria) Strain: Ames Ancestor / Gene: BAS0712, BA_0748, GBAA0748, GBAA_0748 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-CodonPlus(DE3) / References: UniProt: Q81UV8, UniProt: A0A6L8PL20*PLUS

#1: Protein

Short chain dehydrogenase

Mass: 31676.662 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Bacillus anthracis str. 'Ames Ancestor' (bacteria)
Strain: Ames Ancestor / Gene: BAS0712, BA_0748, GBAA0748, GBAA_0748 / Plasmid: pMCSG7 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21-CodonPlus(DE3) / References: UniProt: Q81UV8, UniProt: A0A6L8PL20*PLUS

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Non-polymers , 5 types, 1234 molecules

#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#3: Chemical	ChemComp-NAE / NICOTINAMIDE ADENINE DINUCLEOTIDE ACETONE ADDUCT Mass: 719.488 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₂₄H₃₁N₇O₁₅P₂
#4: Chemical	ChemComp-CAC / CACODYLATE ION / dimethylarsinate Mass: 136.989 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₂H₆AsO₂
#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.: 1210 / 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: 2.34 Å³/Da / Density % sol: 47.5 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: Protein was mixed at 1:1 v/v ratio with 30% PEG 2000 MME, 0.1M Na Cacodylate pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jun 4, 2009 / Details: Be Lenses/Diamond Laue Mono
Radiation	Monochromator: Diamond[111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.05→30 Å / Num. all: 148152 / Num. obs: 148152 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 7.5 % / B_iso Wilson estimate: 22.3 Å² / R_merge(I) obs: 0.123 / Net I/σ(I): 15.7
Reflection shell	Resolution: 2.05→2.09 Å / Redundancy: 7.4 % / R_merge(I) obs: 0.596 / Mean I/σ(I) obs: 4.2 / % possible all: 100

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Processing

Software

Name	Version	Classification
Blu-Ice	Max	data collection
BALBES		phasing
REFMAC	5.5.0088	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1YDE

1yde

Resolution: 2.06→29.95 Å / Cor.coef. F_o:F_c: 0.961 / Cor.coef. F_o:F_c free: 0.939 / SU B: 8.362 / SU ML: 0.105 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.182 / ESU R Free: 0.158 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20538	7388	5 %	RANDOM
R_work	0.16105	-	-	-
all	0.16326	139804	-	-
obs	0.16326	139804	99.97 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 14.228 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.64 Å²	0 Å²	0 Å²
2-	-	-3.51 Å²	0 Å²
3-	-	-	0.87 Å²

Refinement step

Cycle: LAST / Resolution: 2.06→29.95 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16766	0	389	1210	18365

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	17967
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	11761
X-RAY DIFFRACTION	r_angle_refined_deg	1.664	1.989	24525
X-RAY DIFFRACTION	r_angle_other_deg	0.951	3	29078
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.631	5	2287
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.939	26.152	790
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	10.364	15	2977
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.213	15	49
X-RAY DIFFRACTION	r_chiral_restr	0.106	0.2	2755
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.021	20297
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	3282
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.803	1.5	11194
X-RAY DIFFRACTION	r_mcbond_other	0.26	1.5	4575
X-RAY DIFFRACTION	r_mcangle_it	1.342	2	18144
X-RAY DIFFRACTION	r_scbond_it	2.562	3	6773
X-RAY DIFFRACTION	r_scangle_it	3.899	4.5	6381
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.06→2.113 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.255	522	-
R_work	0.198	10175	-
obs	-	-	99.92 %

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	3.0403	-0.5373	0.875	0.7564	0.5037	2.0997	-0.0564	-0.4244	-0.0349	0.2475	0.1267	-0.3062	0.1201	0.2159	-0.0703	0.2984	0.0082	-0.0219	0.2368	0.0581	0.2625	107.782	43.2756	72.2813
2	1.5295	-0.187	-0.2803	1.912	0.3101	1.7347	-0.1261	-0.049	-0.2017	0.1827	0.0622	-0.0265	0.2166	-0.0183	0.0639	0.0607	-0.0048	0.0447	0.0256	-0.0134	0.0756	97.1552	36.2006	57.2262
3	4.7719	1.8851	0.3694	3.251	0.153	1.5348	-0.0512	-0.0268	-0.2995	0.0316	-0.0024	-0.4509	0.1735	0.2367	0.0535	0.0359	0.0351	0.0313	0.0656	0.0061	0.1321	117.942	50.2917	52.8419
4	1.813	0.0878	-0.2473	2.1106	-0.229	0.9418	-0.0571	0.0801	-0.0007	-0.107	-0.0296	0.0138	0.0505	-0.063	0.0867	0.0237	-0.0089	0.0199	0.0456	-0.0137	0.0283	99.5955	52.1869	50.2439
5	6.1209	-3.4844	-2.4659	3.3407	2.5756	2.0083	0.0304	-0.368	0.0993	0.0957	0.3053	-0.4581	0.0796	0.2142	-0.3357	0.2672	-0.0002	-0.0611	0.3419	0.0646	0.3577	113.463	51.1332	70.6555
6	1.0345	0.4653	0.532	2.5948	0.1025	2.4084	-0.0358	-0.091	-0.0059	0.2366	-0.0393	-0.0841	0.0861	-0.0026	0.0751	0.0443	0.0081	0.0105	0.0471	-0.0076	0.0325	95.177	55.3542	63.8924
7	1.4926	-0.0099	0.4822	0.2003	-0.0753	2.7744	0.058	0.2782	0.094	-0.2013	-0.0447	0.1595	0.0886	-0.2528	-0.0134	0.2763	-0.0361	-0.063	0.3965	-0.0539	0.2883	68.9433	63.6934	53.9178
8	1.6313	0.3976	-0.0296	2.7391	0.373	1.3045	-0.0742	0.0582	-0.1419	0.0998	-0.0248	0.354	0.0744	-0.166	0.099	0.0306	-0.0168	0.0466	0.1054	-0.018	0.0936	72.2196	63.976	72.0078
9	1.106	0.3403	-0.4702	2.5769	-1.7171	3.5108	0.0142	0.0369	0.0838	0.2103	0.0364	0.2196	-0.107	-0.0856	-0.0506	0.0183	-0.0014	0.0218	0.0669	-0.0163	0.0426	80.313	76.6875	68.4868
10	1.5743	-0.0783	0.0402	2.7639	-1.059	1.82	0.0101	0.0852	-0.0483	-0.0147	0.0117	0.0071	0.1286	0.0581	-0.0217	0.0154	0.003	0.0063	0.0522	-0.015	0.0175	89.3077	70.3624	63.8375
11	4.2742	-2.2343	-1.0675	2.9248	1.5009	3.7712	0.0282	0.528	0.1653	-0.2451	-0.1204	0.1749	-0.3478	-0.2578	0.0922	0.1326	-0.0169	-0.0565	0.3401	0.0271	0.2457	72.5349	70.7284	48.604
12	1.43	0.5466	0.1972	1.921	-0.0007	2.3636	-0.0678	0.1794	-0.0297	-0.1139	-0.0165	0.0872	0.1237	-0.1397	0.0843	0.018	-0.0094	0.0063	0.0785	-0.0242	0.024	86.0205	59.6051	57.5648
13	2.6629	-0.7763	1.5738	0.3128	-0.6601	2.5228	-0.1855	-0.4384	0.2279	0.1856	0.0743	-0.0899	-0.0999	0.2309	0.1112	0.3206	-0.0188	-0.0364	0.3758	-0.0566	0.3847	113.5052	93.3078	68.5681
14	1.8637	-0.4485	-0.2822	2.3474	0.1305	1.4936	0.03	-0.0357	0.2963	0.036	0.0328	-0.2459	-0.1683	0.0442	-0.0629	0.0252	-0.0012	0.0139	0.0423	0.0058	0.0858	102.9176	100.2459	53.9785
15	2.2108	0.9489	-1.2581	3.1784	-1.7585	6.8015	0.1151	-0.188	0.1764	0.249	0.05	-0.0105	-0.1913	0.0619	-0.1651	0.0332	-0.0008	0.015	0.054	-0.0329	0.0363	92.2638	85.5799	73.2525
16	1.2411	0.0892	-0.5059	2.2513	-0.2242	1.4852	0.0288	0.1185	0.0783	-0.1166	-0.0379	-0.0625	-0.0127	0.0623	0.0091	0.0093	-0.0018	0.0105	0.0585	0.0045	0.0237	95.4276	84.5992	54.2141
17	3.6421	-2.9898	-3.2079	3.1264	2.2268	3.0817	-0.1789	-0.3886	0.2069	0.2886	0.3586	-0.1646	0.0984	0.2579	-0.1798	0.2963	-0.0445	-0.063	0.4394	-0.0821	0.3018	110.1871	84.6903	73.7968
18	1.9189	0.267	0.8224	2.0284	-0.3844	2.2771	-0.0211	-0.0261	0.0091	0.0568	-0.0415	-0.3011	0.02	0.1566	0.0626	0.0075	0.0051	-0.0014	0.0619	-0.0031	0.0639	109.6866	81.0848	53.9229
19	3.4451	1.0685	0.8484	1.3532	-0.716	1.4668	-0.0385	-0.0015	-0.0996	-0.3361	0.1082	-0.0589	0.2933	-0.278	-0.0697	0.3509	-0.0835	0.0481	0.4195	-0.0505	0.1772	105.8267	66.842	23.7417
20	5.8299	5.9037	6.0502	11.5691	11.2081	10.9377	-0.4726	0.3778	0.3373	-0.7681	0.1956	0.2257	-0.6937	0.2391	0.2769	0.1499	-0.0229	0.0232	0.143	0.0449	0.0472	111.7344	82.0589	28.8136
21	1.1123	0.6597	-0.0965	1.5026	-0.344	0.5084	-0.1033	0.2064	-0.0416	-0.2463	0.0654	-0.2863	0.0575	0.0334	0.0379	0.0572	-0.0144	0.0709	0.1281	-0.0177	0.1009	122.1077	68.8345	35.6726
22	1.797	0.698	-0.0591	2.3729	0.0793	1.0471	-0.0425	0.0034	-0.0574	-0.1182	0.0175	-0.2323	0.0358	0.0392	0.025	0.0202	0.0028	0.0317	0.05	0.0003	0.052	115.0482	63.806	47.0824
23	3.2881	-2.4029	-1.6393	4.6618	2.4256	2.1213	-0.1374	0.4728	-0.3106	-0.386	0.0262	0.0938	0.1173	-0.3376	0.1111	0.2982	-0.1072	0.0135	0.3306	-0.0228	0.1382	101.2298	66.9426	28.0759
24	1.936	0.0132	0.4801	1.3237	-0.62	1.6082	-0.0347	0.1482	0.0656	-0.1253	0.0117	-0.0256	0.045	-0.0544	0.0231	0.0244	-0.0001	0.0158	0.0565	-0.0024	0.0238	107.3766	77.2873	43.728
25	2.0802	1.9227	0.8165	3.8992	0.6432	3.5136	0.0662	-0.1903	-0.1237	0.68	-0.1791	-0.7289	-0.0754	0.4792	0.1129	0.3529	0.0377	-0.1491	0.4055	0.0992	0.4196	63.6655	62.0651	106.1256
26	1.4273	-0.2573	-0.4305	4.2274	-0.7712	1.68	-0.1417	-0.1155	-0.1246	0.1389	-0.1218	-0.5781	0.1062	0.2342	0.2635	0.0326	0.0185	0.0142	0.1081	0.0518	0.1194	60.1839	63.1795	89.972
27	1.2119	-0.5836	-1.1665	2.5606	2	3.5398	0.0578	-0.1342	0.1061	0.1226	-0.0063	-0.334	-0.2628	0.1516	-0.0515	0.1029	-0.0273	-0.0516	0.0738	0.0113	0.0814	53.4253	76.7427	96.9496
28	1.5767	0.1904	-0.271	3.0538	-0.0698	1.62	-0.0596	0.0501	-0.0341	0.1839	-0.0167	0.0888	0.0648	-0.0703	0.0763	0.0394	-0.0001	0.0244	0.0389	0.0033	0.0168	43.7257	69.1986	93.7548
29	3.088	3.0329	-0.5258	4.6077	0.6374	0.9649	0.2222	-0.4021	0.2019	0.6788	-0.103	-0.0999	0.1417	0.2723	-0.1192	0.7633	0.0015	-0.2469	0.5162	0.0055	0.4173	56.6439	67.0857	114.3132
30	2.0992	0.0398	0.207	2.6154	-0.142	2.3642	-0.0478	-0.1419	-0.0933	0.4088	-0.054	-0.0251	0.1042	0.1322	0.1018	0.1258	0.0045	0.0339	0.042	0.0218	0.0282	45.8018	57.1264	101.6054
31	3.606	0.1105	0.0727	2.5998	-1.0061	1.575	-0.0371	0.4626	-0.3184	-0.498	0.0887	0.2362	0.5038	-0.0561	-0.0516	0.3524	-0.0428	0.099	0.125	-0.0316	0.1726	37.6447	39.0344	91.011
32	1.6525	0.1915	-0.2179	2.942	-0.7238	1.3982	-0.1101	0.06	-0.1516	-0.1039	0.0297	0.1397	0.3783	-0.0714	0.0805	0.2741	-0.028	0.1371	0.0349	0.0038	0.1052	34.3194	32.799	102.7537
33	2.6797	-2.0194	0.4075	2.9824	0.7593	1.9408	-0.156	-0.0565	-0.2205	0.1652	0.0348	0.6646	0.3073	-0.3133	0.1212	0.2276	-0.112	0.1376	0.1554	0.0471	0.4288	15.6779	46.4478	107.0989
34	1.0137	0.6488	-0.9359	3.1798	-0.0854	0.9631	0.0324	-0.0667	0.0569	0.4432	-0.033	0.3124	0.0598	0.0498	0.0006	0.2427	-0.0216	0.1445	0.0645	0.0031	0.0932	32.774	49.2145	109.6354
35	7.6459	4.452	-2.8087	6.0656	-2.5396	1.2965	0.2801	0.3603	-0.139	-0.0355	-0.0582	1.0729	0.0413	-0.1519	-0.2219	0.4166	-0.1635	-0.0022	0.4591	-0.019	0.6015	19.84	48.2184	88.7777
36	0.5269	0.1269	-0.3882	3.2357	-0.4502	2.0289	-0.0484	0.0221	-0.0473	0.0844	-0.002	0.3339	0.2331	-0.1129	0.0504	0.1065	-0.0175	0.0666	0.0334	-0.0013	0.0727	37.4403	52.8628	96.6489
37	1.0946	-0.0375	-0.048	1.6167	0.3733	1.5239	-0.1748	-0.2164	0.0833	0.2597	-0.0342	0.2406	-0.2537	0.0587	0.2091	0.2614	-0.0099	0.1153	0.301	-0.0446	0.2265	12.6676	76.6485	125.5353
38	3.3228	0.2568	0.6369	1.0727	-0.2492	2.5558	-0.2055	-0.4712	-0.1353	0.4068	-0.1155	0.138	0.076	-0.1712	0.321	0.2423	-0.0089	0.1839	0.3204	-0.0077	0.2536	9.7077	68.6988	129.9099
39	1.2319	-1.294	-0.5214	1.4259	0.6414	0.724	-0.2671	-0.0761	-0.1755	0.3177	0.0518	0.3118	0.2348	-0.1822	0.2153	0.2638	-0.0466	0.2185	0.2282	0.0018	0.3333	11.1633	56.7342	121.9326
40	0.9314	-0.6839	-1.0854	2.6985	0.4215	1.3457	-0.054	0.0752	-0.0263	0.1797	0.0226	0.4575	0.1196	-0.1121	0.0314	0.1924	-0.0489	0.2104	0.1247	-0.009	0.2835	18.4927	62.9622	112.5626
41	1.729	0.4251	-0.3499	1.7227	0.3651	2.2089	0.0347	-0.2227	-0.0213	0.3419	-0.0102	0.1827	-0.0506	-0.0912	-0.0245	0.1674	-0.0112	0.1386	0.1439	-0.0093	0.1334	22.4954	74.6983	119.1809
42	0.4356	-0.6193	0.2574	1.6498	-0.2325	0.1753	-0.0696	0.165	0.0614	0.3565	0.0016	0.134	0.0157	0.137	0.068	0.3494	-0.0143	0.2102	0.2073	0.0229	0.1694	29.1461	70.2177	113.7966
43	2.4606	0.6852	1.0082	1.5125	-0.9203	3.3319	0.0603	0.4128	0.3015	-0.2012	0.1168	0.4064	-0.1199	-0.4587	-0.1771	0.3448	0.1169	0.1131	0.3217	0.0149	0.47	17.8718	91.8822	100.6579
44	1.8476	0.1745	-0.3588	2.1593	-0.008	1.5499	0.0061	0.0283	0.254	0.2173	0.0416	0.3779	-0.2496	-0.1057	-0.0476	0.3148	0.0304	0.1689	0.0448	0.0007	0.1687	28.4642	97.7565	106.8951
45	2.8583	0.3457	-1.2554	5.8348	1.3783	6.8692	0.0566	0.1473	0.2439	-0.0495	0.1094	0.2458	-0.3279	0.0978	-0.1661	0.0424	0.0112	0.0207	0.033	0.0225	0.0372	39.4894	83.7347	88.0758
46	1.1872	-0.2139	-0.4075	1.7471	0.3264	1.6692	0.033	-0.1281	0.0465	0.5029	-0.0056	0.2312	-0.0708	-0.031	-0.0274	0.2281	0.0019	0.1037	0.0407	-0.0028	0.0483	35.9109	82.0195	107.5492
47	4.8353	3.3676	-2.0447	2.5457	-1.5162	0.9086	-0.0536	0.5597	0.3348	-0.209	0.2948	0.5329	0.1176	-0.1682	-0.2412	0.411	0.1018	0.0504	0.4691	0.0523	0.8557	19.5839	80.3887	91.3394
48	2.9293	0.1612	0.7158	2.2964	0.8521	1.2651	-0.0591	-0.0611	-0.0196	0.242	0.0252	0.5995	-0.0539	-0.1265	0.0339	0.1951	-0.001	0.1815	0.075	0.0211	0.2495	22.8697	78.6424	109.014

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	7 - 36
2	X-RAY DIFFRACTION	2	A	37 - 130
3	X-RAY DIFFRACTION	3	A	131 - 158
4	X-RAY DIFFRACTION	4	A	159 - 225
5	X-RAY DIFFRACTION	5	A	226 - 247
6	X-RAY DIFFRACTION	6	A	248 - 288
7	X-RAY DIFFRACTION	7	B	6 - 37
8	X-RAY DIFFRACTION	8	B	38 - 113
9	X-RAY DIFFRACTION	9	B	114 - 171
10	X-RAY DIFFRACTION	10	B	172 - 225
11	X-RAY DIFFRACTION	11	B	226 - 244
12	X-RAY DIFFRACTION	12	B	245 - 288
13	X-RAY DIFFRACTION	13	C	8 - 36
14	X-RAY DIFFRACTION	14	C	37 - 130
15	X-RAY DIFFRACTION	15	C	131 - 155
16	X-RAY DIFFRACTION	16	C	156 - 226
17	X-RAY DIFFRACTION	17	C	227 - 247
18	X-RAY DIFFRACTION	18	C	248 - 288
19	X-RAY DIFFRACTION	19	D	6 - 24
20	X-RAY DIFFRACTION	20	D	25 - 37
21	X-RAY DIFFRACTION	21	D	38 - 146
22	X-RAY DIFFRACTION	22	D	147 - 225
23	X-RAY DIFFRACTION	23	D	226 - 247
24	X-RAY DIFFRACTION	24	D	248 - 288
25	X-RAY DIFFRACTION	25	E	10 - 37
26	X-RAY DIFFRACTION	26	E	38 - 113
27	X-RAY DIFFRACTION	27	E	114 - 154
28	X-RAY DIFFRACTION	28	E	155 - 225
29	X-RAY DIFFRACTION	29	E	226 - 249
30	X-RAY DIFFRACTION	30	E	250 - 288
31	X-RAY DIFFRACTION	31	F	19 - 45
32	X-RAY DIFFRACTION	32	F	46 - 130
33	X-RAY DIFFRACTION	33	F	131 - 159
34	X-RAY DIFFRACTION	34	F	160 - 225
35	X-RAY DIFFRACTION	35	F	226 - 247
36	X-RAY DIFFRACTION	36	F	248 - 288
37	X-RAY DIFFRACTION	37	G	27 - 52
38	X-RAY DIFFRACTION	38	G	53 - 88
39	X-RAY DIFFRACTION	39	G	89 - 164
40	X-RAY DIFFRACTION	40	G	165 - 245
41	X-RAY DIFFRACTION	41	G	246 - 275
42	X-RAY DIFFRACTION	42	G	276 - 288
43	X-RAY DIFFRACTION	43	H	14 - 44
44	X-RAY DIFFRACTION	44	H	45 - 131
45	X-RAY DIFFRACTION	45	H	132 - 154
46	X-RAY DIFFRACTION	46	H	155 - 225
47	X-RAY DIFFRACTION	47	H	226 - 251
48	X-RAY DIFFRACTION	48	H	252 - 288

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