PDB-3khb: Crystal structure of Escherichia coli AlkB with Co(II) and 2-OG

ID or keywords:

Entry

Database: PDB / ID: 3khb

Title

Crystal structure of Escherichia coli AlkB with Co(II) and 2-OG

Components

Alpha-ketoglutarate-dependent dioxygenase alkB

Keywords

OXIDOREDUCTASE / AlkB / 2-oxoglutarate / DNA alkylation repair / Dioxygenase / DNA damage / DNA repair / Iron / Metal-binding

Function / homology

Function and homology information

response to methyl methanesulfonate / oxidative RNA demethylation / DNA oxidative demethylase / broad specificity oxidative DNA demethylase activity / oxidative RNA demethylase activity / RNA repair / oxidative demethylation / DNA alkylation repair / dioxygenase activity / ferrous iron binding ...
Similarity search - Function

Biological species

Escherichia coli K-12 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.9 Å

Authors

Hollis, T. / Holland, P.J.

Citation

Journal: Plos One / Year: 2010
Title: Structural and mutational analysis of Escherichia coli AlkB provides insight into substrate specificity and DNA damage searching.
Authors: Holland, P.J. / Hollis, T.

History

Deposition	Oct 30, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 12, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	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 / 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_dist_value / _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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Download

PDBx/mmCIF format	3khb.cif.gz	96.8 KB	Display	PDBx/mmCIF format
PDB format	pdb3khb.ent.gz	74.9 KB	Display	PDB format
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Validation report

Summary document	3khb_validation.pdf.gz	454.3 KB	Display	wwPDB validaton report
Full document	3khb_full_validation.pdf.gz	459.5 KB	Display
Data in XML	3khb_validation.xml.gz	17.2 KB	Display
Data in CIF	3khb_validation.cif.gz	22.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kh/3khb ftp://data.pdbj.org/pub/pdb/validation_reports/kh/3khb	HTTPS FTP

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Related structure data

Related structure data	3khcC 2fd8S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3i3q-2 3i3q-1 4jht-d 2fdk-d 2fdg-d 2fdh-d 3t4h-d 4rfr-d 3pec-3 4np1-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#240 - Dec 2019 Hypoxia-Inducible Factors similarity (3) #129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #104 - Aug 2008 Selenocysteine Synthase similarity (1)

Deposited unit

A: Alpha-ketoglutarate-dependent dioxygenase alkB

B: Alpha-ketoglutarate-dependent dioxygenase alkB

hetero molecules

49.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Alpha-ketoglutarate-dependent dioxygenase alkB

hetero molecules

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

2

B: Alpha-ketoglutarate-dependent dioxygenase alkB

hetero molecules

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

Unit cell

Length a, b, c (Å)	148.624, 42.806, 86.454
Angle α, β, γ (deg.)	90.00, 121.77, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Alpha-ketoglutarate-dependent dioxygenase alkB / Alkylated DNA repair protein alkB Mass: 24395.814 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli K-12 (bacteria) / Strain: K12 / Gene: aidD, alkB, b2212, JW2200 / Plasmid: pET-19b / Production host: Escherichia coli (E. coli) / Strain (production host): C41(DE3) References: UniProt: P05050, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen; With 2-oxoglutarate as one donor, and incorporation of one atom of oxygen into each donor
#2: Chemical	ChemComp-CO / COBALT (II) ION Mass: 58.933 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Co
#3: Chemical	ChemComp-AKG / 2-OXOGLUTARIC ACID Mass: 146.098 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅H₆O₅
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 30 / 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: 2.4 Å³/Da / Density % sol: 48.66 %
Crystal grow	Temperature: 288 K / Method: vapor diffusion, sitting drop / pH: 6 Details: 10-20% PEG 8000, 0.1M MES, 0.1M sodium chloride, 0.1M magnesium chloride, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 288K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 1.1 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.1 Å / Relative weight: 1
Reflection	Resolution: 2.9→30.02 Å / Num. all: 10013 / Num. obs: 9374 / % possible obs: 93.61 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.21 % / R_merge(I) obs: 0.113 / Net I/σ(I): 6.8
Reflection shell	Resolution: 2.9→2.975 Å / Redundancy: 4.43 % / R_merge(I) obs: 0.422 / Mean I/σ(I) obs: 6.8 / Num. unique all: 594 / % possible all: 76.74

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Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
PHASER		phasing
REFMAC	5.5.0063	refinement
d*TREK		data reduction
d*TREK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2FD8

2fd8

Resolution: 2.9→30.02 Å / Cor.coef. F_o:F_c: 0.912 / Cor.coef. F_o:F_c free: 0.83 / SU B: 52.338 / SU ML: 0.449 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.544 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.30723	486	4.9 %	RANDOM
R_work	0.23029	-	-	-
obs	0.23413	9374	93.61 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 26.22 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.06 Å²	0 Å²	0.01 Å²
2-	-	-0.04 Å²	0 Å²
3-	-	-	0 Å²

Refinement step

Cycle: LAST / Resolution: 2.9→30.02 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3185	0	22	30	3237

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.022	3297
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.062	1.957	4489
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.468	5	407
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.357	23.117	154
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.975	15	492
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.277	15	26
X-RAY DIFFRACTION	r_chiral_restr	0.066	0.2	471
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.022	2616
X-RAY DIFFRACTION	r_gen_planes_other
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	0.206	1.5	2044
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.386	2	3278
X-RAY DIFFRACTION	r_scbond_it	0.45	3	1253
X-RAY DIFFRACTION	r_scangle_it	0.788	4.5	1211
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.9→2.975 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.423	33	-
R_work	0.353	561	-
obs	-	-	76.74 %

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	0.0323	-0.3462	0.3941	6.9794	-7.8564	8.8544	-0.0899	0.0391	-0.0462	0.0114	-0.0353	-0.1817	-0.0317	-0.0142	0.1252	0.4307	-0.0477	0.1301	0.5325	-0.1105	0.5859	34.667	4.3224	12.0597
2	4.3695	0.3006	-3.7751	7.3244	1.5816	3.7474	0.3446	0.8791	0.3331	-0.0091	-0.1083	0.5122	-0.2351	-0.8379	-0.2363	0.2943	-0.0568	-0.1831	0.4008	0.052	0.3984	36.7802	2.0677	16.209
3	7.3129	-0.906	1.9673	3.1053	-1.1151	1.9769	0.1237	-0.2222	-0.8676	0.1759	-0.0549	0.1276	0.4096	-0.1035	-0.0688	0.3637	-0.0489	0.006	0.2542	0.003	0.1747	48.3832	-9.1247	27.8134
4	0.2707	1.1712	-0.4021	6.4719	-1.8233	1.4287	-0.0053	0.0547	0.1617	-0.098	0.1665	0.1519	-0.1622	0.1337	-0.1611	0.2977	-0.0005	-0.0043	0.3107	0.0068	0.3305	64.7621	5.2745	24.8506
5	2.3882	-0.635	0.1701	0.7957	-1.417	3.1474	0.1499	0.0309	0.0487	-0.0329	-0.1009	-0.0099	-0.2193	0.0349	-0.049	0.4147	0.0772	0.052	0.3816	0.0336	0.1948	59.9541	1.4727	23.2947
6	2.4639	1.1127	-0.0073	4.193	1.1812	1.0894	0.0867	-0.063	0.1897	0.1134	0.018	-0.2556	-0.1535	0.148	-0.1047	0.3127	0.0256	-0.0094	0.3332	0.0255	0.3134	66.0443	2.2341	18.2726
7	1.1739	-0.4708	0.4958	6.2432	0.6239	5.706	0.0502	0.1632	0.2626	-0.3391	-0.1678	-0.2201	0.2016	0.2669	0.1176	0.2735	0.0115	0.06	0.3181	-0.018	0.2472	66.1779	-4.0623	18.5443
8	3.5185	-0.1194	-0.4201	1.6033	0.1443	0.0843	-0.0101	-0.1475	-0.1395	-0.0678	-0.035	0.0824	0.0925	0.0054	0.0451	0.4167	-0.0108	0.0167	0.3763	0.004	0.2833	58.5935	-12.7261	21.4979
9	0.2552	0.0042	0.7397	2.7511	-0.0471	5.3578	0.0382	-0.1422	-0.2091	-0.0277	-0.2079	-0.0691	0.0319	0.1283	0.1697	0.4078	-0.0231	-0.0016	0.452	0.0591	0.5016	44.558	-11.0911	16.4459
10	11.0908	6.7865	2.416	4.5535	0.5722	2.5801	-0.0631	0.0594	-0.019	-0.2706	-0.1514	-0.1008	0.484	0.4836	0.2145	0.3539	0.0073	-0.0094	0.3621	-0.0164	0.2912	42.5162	-6.3475	7.4153
11	2.5504	1.1053	-1.0559	4.3303	1.6983	1.6488	-0.1529	0.0393	-0.3307	0.2307	-0.1441	0.0888	0.2631	-0.1118	0.297	0.4231	0.0675	-0.0222	0.3153	-0.0226	0.3358	53.7037	-5.6866	16.6106
12	2.2015	-2.0533	-0.3147	3.7946	1.6558	1.0354	-0.1187	0.0813	0.0563	-0.0211	-0.0174	0.0962	-0.1098	0.0266	0.136	0.254	-0.0404	-0.039	0.3148	0.01	0.3184	52.7887	8.8572	25.5974
13	1.411	-1.6887	-0.9804	6.0985	6.481	7.5982	0.2359	0.0422	0.1209	-0.0766	0.0708	-0.2962	0.1416	0.1073	-0.3067	0.3115	-0.0191	0.0209	0.3411	0.0104	0.2993	57.1701	3.6063	8.2765
14	0.0467	-0.2158	0.0787	1.125	-0.1843	1.4879	0.0338	-0.0311	0.0469	-0.1495	0.0806	-0.1444	-0.2195	-0.186	-0.1144	0.3008	0.0166	-0.0082	0.2056	-0.0102	0.261	47.2891	6.2385	15.2823
15	5.2871	3.6798	0.784	3.7753	0.0309	0.3363	-0.0531	0.0489	0.6238	-0.0487	-0.2071	0.0566	-0.0168	0.1334	0.2602	0.477	0.0537	0.0619	0.3075	-0.0005	0.3519	43.4701	15.9877	15.2006
16	3.8338	-2.1038	1.5728	2.4837	-0.7451	0.6574	-0.0006	-0.0027	-0.0501	-0.0762	-0.0047	0.0383	-0.0357	0.0029	0.0053	0.3154	-0.066	-0.0515	0.2351	-0.0706	0.2874	42.263	2.7959	16.4124
17	5.953	-1.3526	-3.938	0.3232	0.8723	2.6376	0.1794	0.5134	-0.0092	-0.0868	-0.1235	0.0507	-0.0392	-0.3364	-0.0559	0.4459	-0.0221	0.0378	0.1294	0.0063	0.2881	50.0527	8.841	7.9412
18	0.0291	0.043	-0.3437	1.9584	-1.7849	4.9644	0.0163	0.0168	-0.0036	0.1646	0.1177	0.1795	-0.2332	-0.1981	-0.134	0.2126	0.0097	-0.0051	0.2527	-0.0049	0.2372	46.477	9.9279	28.2559
19	1.3801	0.2515	-1.7178	0.3364	0.7833	6.329	-0.0072	-0.1359	-0.0143	0.0284	0.0111	-0.0254	0.0509	0.2258	-0.0039	0.3011	0.0129	-0.0024	0.2431	0.0007	0.2904	46.2252	-0.2838	30.5948
20	4.2897	-3.5185	1.033	8.7843	5.8408	7.8444	0.1058	0.1366	0.2963	-0.6131	0.2089	-0.5733	-0.4979	0.386	-0.3147	0.4715	-0.077	0.0235	0.2453	-0.0267	0.3014	54.7039	-5.2443	9.7637
21	1.9025	1.0801	0.4347	3.2042	4.8096	8.1347	0.0687	0.124	0.1705	0.0376	-0.0184	0.0454	0.0141	-0.1327	-0.0503	0.2702	-0.0403	0.0308	0.3391	-0.0266	0.3205	-6.071	-7.1762	52.7616
22	3.7975	0.1068	-2.9462	0.0115	-0.0811	2.3366	-0.5345	0.4137	-0.8103	0.0073	-0.0896	-0.0655	0.2354	-0.418	0.6241	0.6552	-0.0136	-0.047	0.628	0.05	0.5297	-1.0726	-7.2782	59.6219
23	3.9812	-1.0899	4.9612	0.3	-1.3594	6.1838	-0.179	0.0525	0.1283	0.0398	0.0169	-0.0417	-0.2309	0.0405	0.1621	0.3692	-0.0118	0.101	0.4339	0.0333	0.288	-2.4606	-2.1759	47.6253
24	6.0059	2.2024	-1.0654	3.1946	-0.2445	0.203	-0.0254	-0.1043	-0.1622	-0.1375	-0.0035	-0.1998	-0.0178	-0.0192	0.029	0.4169	0.0037	-0.0173	0.3719	0.0248	0.3747	1.6297	7.091	43.3331
25	0.7579	-2.6416	0.678	9.5943	-2.7287	0.9528	0.1372	0.0236	0.109	-0.1933	0.0551	-0.063	-0.1653	-0.1123	-0.1923	0.4958	0.0517	0.064	0.4746	0.1034	0.436	11.9467	10.6371	44.0235
26	3.7302	-4.3024	-1.0644	5.4096	0.1061	3.196	0.2373	-0.0131	0.1314	-0.238	0.0218	-0.0532	-0.3313	-0.091	-0.259	0.3646	-0.0057	-0.0061	0.389	-0.0031	0.3883	21.3625	8.4845	48.09
27	0.2715	-1.2566	0.5448	6.4725	-2.858	1.2693	-0.1828	-0.0857	0.0197	0.3719	0.266	0.169	-0.1198	-0.0972	-0.0832	0.4367	0.012	-0.0451	0.4936	-0.0557	0.3456	23.6517	-0.1692	53.6211
28	3.6018	-5.9326	0.3965	9.9685	-0.0881	1.7096	-0.0158	0.0469	0.2491	0.0355	0.0241	-0.3783	-0.0178	0.3074	-0.0082	0.4039	-0.0372	0.019	0.3779	-0.0059	0.4121	22.7833	4.2256	60.1298
29	6.515	1.712	0.7078	2.2195	-0.8156	0.6746	-0.3433	-0.3878	0.486	-0.1116	-0.1509	-0.6871	0.0532	0.0821	0.4942	0.5139	0.0346	0.0139	0.5218	-0.113	0.458	25.5829	7.6108	59.3165
30	5.4063	3.1957	1.5807	2.9648	1.8076	1.4676	0.4001	-0.0248	0.9924	0.0417	-0.1924	0.3438	-0.0993	0.006	-0.2076	0.4087	0.0281	0.0763	0.3165	-0.0341	0.5867	6.5521	10.7859	54.3568
31	5.4881	-1.3987	2.5068	0.363	-0.6435	1.1485	-0.0644	0.1432	0.165	0.0559	-0.004	-0.0347	-0.0627	0.05	0.0684	0.3722	0.0065	0.0427	0.353	-0.0132	0.3226	-1.6963	3.5717	63.6556
32	1.4208	-0.6733	-0.8057	2.2958	3.3106	6.3926	-0.0818	0.0396	-0.0789	0.1203	-0.0668	0.323	0.1678	0.0068	0.1486	0.3394	-0.0091	0.0069	0.2946	0.0012	0.3319	12.8799	3.8372	54.3236
33	0.2318	0.0383	-1.0075	0.8893	0.3596	5.1445	-0.0217	0.0535	0.0324	0.095	0.016	-0.1018	0.1038	-0.1271	0.0057	0.2888	-0.0024	-0.016	0.3389	-0.0319	0.336	16.8354	-7.2633	57.171
34	1.4372	-0.5103	0.7314	1.1821	-0.7078	0.5743	0.0059	0.275	0.2129	-0.0324	-0.0902	-0.0862	0.0374	0.1358	0.0843	0.3102	0.0073	0.0035	0.3716	0.0038	0.2445	7.1512	0.6613	61.1586
35	4.6086	2.0338	-1.6429	9.2272	2.3443	1.7181	-0.6747	0.4567	-0.7465	0.0887	0.22	0.2034	0.3961	-0.135	0.4547	0.3842	0.0197	0.0314	0.4334	-0.0312	0.2941	8.8561	-10.6671	48.7029
36	2.1737	0.6858	0.2365	4.0817	-1.5007	1.9264	0.077	-0.1075	-0.4058	0.1324	0.4812	-0.0338	0.427	-0.2504	-0.5581	0.3938	-0.0106	-0.0078	0.4024	-0.1021	0.4541	7.805	-14.2052	57.3559
37	1.7331	-0.6604	3.6187	1.362	-1.6262	7.642	0.0163	0.1286	0.0543	-0.0092	-0.1389	0.0329	0.1207	0.3399	0.1227	0.291	0.0128	0.0252	0.3191	-0.0026	0.3044	3.1103	-4.9351	59.9612
38	4.5997	0.205	0.3395	0.0286	-0.2043	2.6016	-0.0241	0.2707	-0.4862	-0.0043	0.0316	-0.0342	0.107	-0.1082	-0.0074	0.3724	-0.0367	0.0496	0.2822	-0.0022	0.316	11.9587	-10.1984	58.0908
39	8.158	-3.6277	4.3657	6.9836	-0.8729	3.686	-0.0562	-0.4543	0.1614	-0.6131	-0.2493	-0.7193	0.1922	-0.2831	0.3055	0.4544	-0.0441	0.0951	0.5332	0.0631	0.3006	10.0868	-3.5216	37.9253
40	1.1419	-0.4919	-1.8784	2.2377	1.2154	6.099	0.055	0.0118	0.0439	-0.0173	0.1834	-0.0422	-0.0241	0.0841	-0.2384	0.2874	0.0062	-0.0018	0.3148	0.0071	0.3425	10.6227	3.9467	58.0921

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	12 - 17
2	X-RAY DIFFRACTION	2	A	18 - 24
3	X-RAY DIFFRACTION	3	A	25 - 46
4	X-RAY DIFFRACTION	4	A	47 - 52
5	X-RAY DIFFRACTION	5	A	53 - 66
6	X-RAY DIFFRACTION	6	A	67 - 74
7	X-RAY DIFFRACTION	7	A	75 - 85
8	X-RAY DIFFRACTION	8	A	86 - 95
9	X-RAY DIFFRACTION	9	A	96 - 102
10	X-RAY DIFFRACTION	10	A	103 - 112
11	X-RAY DIFFRACTION	11	A	113 - 120
12	X-RAY DIFFRACTION	12	A	121 - 131
13	X-RAY DIFFRACTION	13	A	132 - 138
14	X-RAY DIFFRACTION	14	A	139 - 161
15	X-RAY DIFFRACTION	15	A	162 - 169
16	X-RAY DIFFRACTION	16	A	170 - 181
17	X-RAY DIFFRACTION	17	A	182 - 186
18	X-RAY DIFFRACTION	18	A	187 - 196
19	X-RAY DIFFRACTION	19	A	197 - 208
20	X-RAY DIFFRACTION	20	A	209 - 214
21	X-RAY DIFFRACTION	21	B	9 - 15
22	X-RAY DIFFRACTION	22	B	16 - 22
23	X-RAY DIFFRACTION	23	B	23 - 27
24	X-RAY DIFFRACTION	24	B	28 - 33
25	X-RAY DIFFRACTION	25	B	34 - 42
26	X-RAY DIFFRACTION	26	B	43 - 47
27	X-RAY DIFFRACTION	27	B	48 - 66
28	X-RAY DIFFRACTION	28	B	67 - 72
29	X-RAY DIFFRACTION	29	B	73 - 87
30	X-RAY DIFFRACTION	30	B	88 - 103
31	X-RAY DIFFRACTION	31	B	104 - 112
32	X-RAY DIFFRACTION	32	B	113 - 122
33	X-RAY DIFFRACTION	33	B	123 - 136
34	X-RAY DIFFRACTION	34	B	137 - 149
35	X-RAY DIFFRACTION	35	B	150 - 155
36	X-RAY DIFFRACTION	36	B	156 - 172
37	X-RAY DIFFRACTION	37	B	173 - 182
38	X-RAY DIFFRACTION	38	B	183 - 192
39	X-RAY DIFFRACTION	39	B	193 - 204
40	X-RAY DIFFRACTION	40	B	205 - 214

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