PDB-3khc: Crystal Structure of Escherichia coli AlkB in complex with ssDNA ...

ID or keywords:

Entry

Database: PDB / ID: 3khc

Title

Crystal Structure of Escherichia coli AlkB in complex with ssDNA containing a 1-methylguanine lesion

Components

Alpha-ketoglutarate-dependent dioxygenase alkB
DNA (5'-D(P*GP*CP*AP*T)-3')
DNA (5'-D(P*TP*AP*(MG1)P*TP*GP*CP*CP*T)-3')

Keywords

oxidoreductase/DNA / oxidoreductase / 1-methylguanine / AlkB / 2-oxoglutarate / Dioxygenase / DNA damage / DNA repair / Iron / Metal-binding / oxidoreductase-DNA complex

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 /

MOLECULAR REPLACEMENT / Resolution: 2.2 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	Oct 13, 2021	Group: Database references / Derived calculations Category: database_2 / pdbx_struct_conn_angle ...database_2 / pdbx_struct_conn_angle / pdbx_struct_special_symmetry / 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_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.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
Revision 1.3	Sep 6, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	3khc_validation.pdf.gz	476.7 KB	Display	wwPDB validaton report
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Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kh/3khc ftp://data.pdbj.org/pub/pdb/validation_reports/kh/3khc	HTTPS FTP

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Related structure data

Related structure data	3khbC 2fd8S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4dof-2 3c5n-d 6mo2-d 6yyq-2 6mo1-d 4lzb-5 4lzb-1 5w4d-1 6x8z-d 5uus-d 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

C: DNA (5'-D(P*TP*AP*(MG1)P*TP*GP*CP*CP*T)-3')

D: DNA (5'-D(P*GP*CP*AP*T)-3')

hetero molecules

52.7 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	147.809, 41.441, 85.622
Angle α, β, γ (deg.)	90.00, 120.98, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	A-335- HOH

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Protein , 1 types, 2 molecules AB

#1: Protein	Alpha-ketoglutarate-dependent dioxygenase alkB / Alkylated DNA repair protein alkB Mass: 24351.805 Da / Num. of mol.: 2 / Mutation: D135A 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

#1: Protein

Alpha-ketoglutarate-dependent dioxygenase alkB / Alkylated DNA repair protein alkB

Mass: 24351.805 Da / Num. of mol.: 2 / Mutation: D135A
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

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DNA chain , 2 types, 2 molecules CD

#2: DNA chain	DNA (5'-D(PTPAP(MG1)PTPGPCPCPT)-3') Mass: 2431.630 Da / Num. of mol.: 1 / Source method: obtained synthetically
#3: DNA chain	DNA (5'-D(PGPCPAPT)-3') Mass: 1190.830 Da / Num. of mol.: 1 / Source method: obtained synthetically

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Non-polymers , 3 types, 273 molecules

#4: Chemical	ChemComp-CO / COBALT (II) ION Mass: 58.933 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Co
#5: Chemical	ChemComp-AKG / 2-OXOGLUTARIC ACID Mass: 146.098 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₅H₆O₅
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 269 / 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: 2.15 Å³/Da / Density % sol: 42.75 %

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

Components of the solutions

ID	Name	Crystal-ID	Sol-ID
1	PEG 8000	1	1
2	MES	1	1
3	sodium chloride	1	1
4	magnesium chloride	1	1
5	PEG 8000	1	2
6	MES	1	2
7	sodium chloride	1	2
8	magnesium chloride	1	2

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 / Wavelength: 1.54 Å
Detector	Type: RIGAKU SATURN 92 / Detector: CCD / Date: May 12, 2009
Radiation	Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.54 Å / Relative weight: 1
Reflection	Resolution: 2.2→42.69 Å / Num. all: 22909 / Num. obs: 21726 / % possible obs: 99.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.94 % / R_merge(I) obs: 0.104 / Net I/σ(I): 9.4
Reflection shell	Resolution: 2.2→2.23 Å / Redundancy: 6.27 % / R_merge(I) obs: 0.396 / Mean I/σ(I) obs: 9.4 / Num. unique all: 1661 / % possible all: 99.94

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Processing

Software

Name	Version	Classification
CrystalClear		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: 2.2→23.74 Å / Cor.coef. F_o:F_c: 0.945 / Cor.coef. F_o:F_c free: 0.9 / SU B: 15.38 / SU ML: 0.191 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.372 / ESU R Free: 0.258 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.27326	1156	5.1 %	RANDOM
R_work	0.21126	-	-	-
obs	0.21434	21726	99.68 %	-

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: 18.165 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.19 Å²	0 Å²	0.15 Å²
2-	-	-0.13 Å²	0 Å²
3-	-	-	0.48 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→23.74 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3243	246	22	269	3780

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.022	3712
X-RAY DIFFRACTION	r_angle_refined_deg	1.619	2.048	5112
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.632	5	431
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.975	22.956	159
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.879	15	535
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.682	15	28
X-RAY DIFFRACTION	r_chiral_restr	0.087	0.2	543
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	2834
X-RAY DIFFRACTION	r_mcbond_it	0.396	1.5	2099
X-RAY DIFFRACTION	r_mcangle_it	0.734	2	3385
X-RAY DIFFRACTION	r_scbond_it	1.191	3	1613
X-RAY DIFFRACTION	r_scangle_it	1.998	4.5	1717

LS refinement shell

Resolution: 2.2→2.257 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.289	74	-
R_work	0.241	1587	-
obs	-	-	99.94 %

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	10.682	-1.1389	-4.8227	1.4566	-1.707	6.1669	0.0497	0.1327	-0.2301	0.0594	0.3328	0.4376	0.0273	-0.8567	-0.3824	0.3343	-0.0572	0.0358	0.3221	-0.0407	0.3072	-40.257	18.682	14.501
2	3.1324	0.5741	-0.9879	2.8026	-2.1552	4.1576	0.1604	-0.0062	-0.1649	-0.2505	0.2478	0.6028	0.3536	-0.7088	-0.4082	0.2489	-0.0504	-0.0349	0.3644	0.0052	0.1795	-36.577	14.346	17.603
3	9.5131	-1.4656	1.4239	5.3896	0.6178	1.123	0.1438	-0.5547	-0.926	0.2374	0.0214	0.2366	0.6101	-0.0999	-0.1652	0.4015	-0.0253	-0.0367	0.1481	0.0346	0.097	-22.642	4	28.728
4	2.8764	0.3122	-0.0137	8.6712	-1.1689	2.1413	0.0846	-0.1853	0.376	-0.354	-0.1445	-0.4078	-0.4144	0.4363	0.0599	0.2727	-0.0171	0.0406	0.198	-0.0121	0.0907	-9.776	19.556	25.165
5	3.5798	0.602	1.9448	7.2002	5.3672	5.953	-0.0992	0.0748	0.2062	-0.5531	0.1115	-0.3067	-0.3789	0.4461	-0.0123	0.215	0.0025	0.0394	0.1991	0.0274	0.0472	-14.023	16.259	23.289
6	5.1959	2.7775	2.4359	1.8389	2.1293	3.1154	0.0573	-0.0831	0.2331	0.073	-0.0073	0.014	0.1071	-0.0183	-0.0501	0.3151	0.1052	0.0111	0.1911	-0.0424	0.263	-11.621	13.885	17.311
7	9.3907	-1.2717	-2.9674	7.3961	-0.7585	4.6726	0.4795	0.3324	0.9532	0.2552	-0.2939	-0.6966	-0.3814	0.5595	-0.1856	0.2345	0.0014	0.0953	0.2568	-0.0057	0.2145	-6.492	18.091	16.412
8	4.3903	-0.2546	-1.3594	0.8837	0.1719	11.2251	-0.0173	-0.0324	-0.1502	-0.0481	-0.0252	-0.1171	-0.1785	-0.041	0.0425	0.1633	0.0342	0.009	0.124	-0.0102	0.1495	-6.575	7.391	21.287
9	7.99	2.3264	-2.4046	0.7587	-0.4739	2.8538	0.2824	0.1116	-0.5208	0.2521	0.0083	-0.148	0.6363	0.0576	-0.2907	0.4311	0.0369	-0.0907	0.1344	-0.0574	0.3289	-12.29	2.757	21.159
10	5.871	-0.2204	1.9144	0.1321	-1.0762	8.8489	-0.0427	0.2429	-0.7246	-0.1073	0.0886	0.0003	0.8103	-0.6372	-0.0459	0.3381	-0.0671	-0.0181	0.1412	-0.092	0.191	-28.732	2.674	17.007
11	7.7775	0.2122	-0.9929	1.085	-2.3705	5.2155	0.1195	0.3979	-0.4226	-0.2331	0.1167	0.1186	0.4962	-0.2839	-0.2361	0.2711	-0.0218	-0.0547	0.3203	-0.1114	0.0775	-31.598	8.686	7.697
12	2.2923	-0.5546	0.9951	0.3705	-0.287	2.4348	-0.0166	-0.0306	-0.1184	0.1431	0.1285	-0.0457	0.3292	0.1557	-0.1119	0.2687	0.0375	0.0136	0.2003	-0.0336	0.1024	-20.819	14.987	22.878
13	0.5606	-0.4035	0.6433	1.4784	0.2742	2.2196	0.0166	0.1035	0.0444	-0.1092	-0.0304	-0.0787	-0.0952	-0.026	0.0138	0.1744	0.0114	0.0195	0.2066	-0.0107	0.0233	-23.498	18.65	14.926
14	5.8882	-2.0073	-5.5272	3.3059	0.0403	8.2188	0.0646	-0.0045	0.1556	-0.3806	-0.2283	0.1202	-0.3226	-0.0283	0.1637	0.3278	0.0395	-0.0791	0.2285	-0.0599	0.169	-26.11	28.688	10.653
15	0.4457	-1.8935	1.0675	8.1849	-4.8246	8.7013	0.0278	-0.0634	0.0578	0.0592	0.3468	-0.0299	-0.9416	-0.6864	-0.3746	0.4186	0.1095	0.1065	0.2663	0.0015	0.4078	-29.015	30.993	15.096
16	2.4338	1.8397	-2.4635	2.5095	-1.1735	8.0274	0.0848	0.2379	-0.2981	-0.0931	-0.0995	0.0245	-0.1853	-0.4334	0.0147	0.2264	0.0374	-0.0108	0.2426	-0.057	0.1441	-31.64	17.375	16.329
17	2.6654	-2.086	-1.1621	1.6632	0.8347	0.6909	0.1842	0.2831	-0.0461	-0.1236	-0.2848	0.006	-0.1169	0.0484	0.1006	0.2452	0.0086	0.0227	0.2991	0.0367	0.0859	-24.058	23.819	11.248
18	8.648	3.6303	-1.83	6.3937	-0.3659	1.7562	0.2431	-0.215	0.0939	0.2213	-0.1668	0.5528	-0.0458	-0.2313	-0.0763	0.2279	0.0066	0.0003	0.2148	-0.0159	0.0674	-29.853	19.429	33.292
19	2.3266	0.0297	-0.5814	2.1695	0.8575	6.1351	0.0508	0.0078	-0.0915	-0.1425	0.0587	-0.1059	-0.1388	0.5563	-0.1095	0.1731	-0.0122	0.0256	0.1594	0.0314	0.0692	-24.487	14.057	25.324
20	6.2429	3.562	0.6141	8.634	1.4886	0.6498	-0.2942	0.4213	-0.7728	-0.1855	0.0765	-0.1199	0.2525	0.1868	0.2177	0.4662	0.154	0.0881	0.3154	-0.022	0.3137	-17.378	6.198	4.74
21	4.3047	0.7634	3.9943	1.2386	1.7568	9.344	-0.1697	-0.1226	0.2961	0.0714	-0.0527	0.032	-0.2249	-0.605	0.2224	0.1871	-0.0535	0.0745	0.2123	-0.03	0.0679	-34.05	7.741	-18.286
22	6.2586	-3.0558	0.3388	2.978	-0.6482	0.1754	0.1563	0.0154	-0.6172	0.0736	0.0035	0.6345	-0.0425	0	-0.1598	0.3195	-0.0426	0.0282	0.2824	-0.0397	0.1426	-30.861	8.823	-18.107
23	1.5159	-1.022	-0.7104	1.1272	1.8764	4.8355	0.16	0.6431	0.3277	-0.308	-0.3575	-0.0941	-0.6276	-0.0469	0.1975	0.3085	-0.0422	-0.0312	0.5714	0.1362	0.1791	-27.26	20.638	-28.684
24	3.1661	-1.6693	-3.8508	0.9029	2.3407	9.5607	0.0229	-0.0292	0.4636	-0.0745	0.0101	-0.2165	-0.5471	-0.2215	-0.0329	0.3207	-0.1002	0.0135	0.2212	0.1124	0.3578	-12.433	26.866	-27.256
25	5.6054	-0.5158	0.0852	4.8722	-2.4137	1.2034	-0.1611	0.6812	0.4021	-0.0764	-0.1688	-0.6874	0.0621	0.0383	0.3298	0.2978	-0.1065	0.0673	0.305	-0.0195	0.1764	-4.82	17.05	-23.547
26	6.1932	0.7181	-0.462	0.8865	-0.0976	1.324	0.0317	0.1278	0.0764	0.0702	-0.0365	-0.1045	-0.2021	0.0675	0.0048	0.222	-0.1123	0.0563	0.1957	-0.024	0.0403	-6.846	15.944	-18.668
27	25.696	-3.9946	10.0756	0.6235	-1.5656	3.9527	-0.2356	-0.223	0.5455	0.0472	0.0248	-0.0669	-0.0707	-0.0909	0.2108	0.2236	-0.0457	0.0175	0.24	-0.0489	0.1574	-0.838	16.998	-12.018
28	7.2752	-2.1097	-1.9661	5.9469	4.4801	3.3974	0.1789	-0.1313	0.5642	0.3261	0.2599	-0.5652	0.2226	0.1898	-0.4388	0.2342	-0.0911	0.0303	0.1683	-0.0831	0.1159	-5.455	22.089	-13.88
29	0.2556	1.5042	-0.0036	8.8943	0.1618	5.5107	0.0495	0.002	0.0011	0.0675	0.041	-0.0142	-0.2614	0.1596	-0.0904	0.2728	-0.0923	0.072	0.1422	0.014	0.2479	-10.145	29.37	-19.176
30	10.0845	7.1968	-5.9003	5.1443	-4.2108	3.4597	0.2466	0.3766	0.7361	0.2285	0.1883	0.5241	-0.2168	-0.2403	-0.4349	0.5876	-0.0304	-0.0598	0.3871	-0.026	0.3337	-27.351	24.904	-19.013
31	6.348	1.0868	-2.6145	3.2005	0.6853	3.7636	-0.0049	-0.0799	0.7306	0.2028	0.1373	0.2505	-0.1168	-0.2002	-0.1324	0.1756	-0.0303	0.0121	0.1744	-0.0254	0.0973	-25.347	20.185	-12.104
32	4.7553	0.2057	-2.2306	0.0878	0.3232	3.4969	-0.1202	0.5486	-0.4322	-0.0277	0.075	-0.0642	0.0647	-0.248	0.0453	0.2253	-0.1251	0.0791	0.3638	-0.1618	0.0953	-11.727	8.362	-24.924
33	0.8289	-0.2535	-1.4905	3.6482	3.977	6.1539	0.0885	-0.149	-0.0934	0.1251	0.331	-0.5808	-0.0037	0.5337	-0.4195	0.2918	0.0624	-0.0408	0.2234	-0.1098	0.1779	-15.897	13.211	-6.099
34	3.2689	-0.4239	0.2619	0.9401	1.2349	4.2959	-0.0816	0.3495	-0.2495	0.0532	0.2155	0.0097	0.1873	0.1608	-0.1339	0.1961	-0.0565	0.0595	0.2319	-0.0855	0.0658	-21.507	8.435	-19.072
35	5.299	-1.45	9.5238	8.3863	-2.5575	17.1344	0.0634	-0.2594	-0.0378	0.2079	-0.0312	-0.1831	0.1852	-0.436	-0.0322	0.4128	0.0198	0.0579	0.2455	-0.0427	0.3479	-15.998	-3.645	-8.766
36	3.9523	-0.1512	0.5079	9.6622	-5.5994	7.2223	0.0672	0.6118	-0.9486	-0.2027	0.2233	0.5009	0.3734	-0.3251	-0.2905	0.1952	-0.1086	0.0126	0.2813	-0.162	0.2585	-24.231	3.026	-23.068
37	4.084	-1.8054	4.3989	2.586	0.6347	8.6525	-0.0656	-0.3885	-0.068	0.3215	0.1531	0.0543	0.4887	-0.613	-0.0875	0.2791	-0.0878	0.0379	0.3336	-0.0169	0.0848	-25.911	10.288	-14.254
38	2.6732	0.5451	0.3979	0.4325	-0.5444	2.2113	-0.0605	0.295	-0.4778	0.0427	0.0813	-0.1716	0.3632	0.1327	-0.0208	0.3394	-0.0017	0.0147	0.1923	-0.122	0.1602	-17.26	4.833	-16.732
39	2.3924	-0.8725	-1.8055	7.695	2.4022	1.7902	0.249	0.8407	-0.0111	-0.4908	-0.0719	-0.8503	-0.3108	-0.4824	-0.177	0.3647	-0.1828	0.0647	0.9467	-0.0053	0.1036	-19.135	13.178	-34.932
40	2.4769	-0.1502	-1.6299	0.6182	-2.125	9.197	-0.2241	0.0189	0.3483	0.1064	-0.0203	-0.1466	-0.1945	0.0309	0.2444	0.2439	-0.0313	0.028	0.1449	-0.0621	0.1511	-18.534	20.118	-11.575

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	11 - 15
2	X-RAY DIFFRACTION	2	A	16 - 28
3	X-RAY DIFFRACTION	3	A	29 - 45
4	X-RAY DIFFRACTION	4	A	46 - 54
5	X-RAY DIFFRACTION	5	A	55 - 66
6	X-RAY DIFFRACTION	6	A	67 - 71
7	X-RAY DIFFRACTION	7	A	72 - 78
8	X-RAY DIFFRACTION	8	A	79 - 85
9	X-RAY DIFFRACTION	9	A	86 - 93
10	X-RAY DIFFRACTION	10	A	94 - 102
11	X-RAY DIFFRACTION	11	A	103 - 112
12	X-RAY DIFFRACTION	12	A	113 - 127
13	X-RAY DIFFRACTION	13	A	128 - 154
14	X-RAY DIFFRACTION	14	A	155 - 160
15	X-RAY DIFFRACTION	15	A	161 - 169
16	X-RAY DIFFRACTION	16	A	170 - 181
17	X-RAY DIFFRACTION	17	A	182 - 189
18	X-RAY DIFFRACTION	18	A	190 - 200
19	X-RAY DIFFRACTION	19	A	201 - 210
20	X-RAY DIFFRACTION	20	A	211 - 216
21	X-RAY DIFFRACTION	21	B	9 - 18
22	X-RAY DIFFRACTION	22	B	19 - 23
23	X-RAY DIFFRACTION	23	B	24 - 36
24	X-RAY DIFFRACTION	24	B	37 - 45
25	X-RAY DIFFRACTION	25	B	46 - 50
26	X-RAY DIFFRACTION	26	B	51 - 68
27	X-RAY DIFFRACTION	27	B	69 - 74
28	X-RAY DIFFRACTION	28	B	75 - 84
29	X-RAY DIFFRACTION	29	B	85 - 93
30	X-RAY DIFFRACTION	30	B	94 - 102
31	X-RAY DIFFRACTION	31	B	103 - 119
32	X-RAY DIFFRACTION	32	B	120 - 130
33	X-RAY DIFFRACTION	33	B	131 - 140
34	X-RAY DIFFRACTION	34	B	141 - 159
35	X-RAY DIFFRACTION	35	B	160 - 164
36	X-RAY DIFFRACTION	36	B	165 - 172
37	X-RAY DIFFRACTION	37	B	173 - 181
38	X-RAY DIFFRACTION	38	B	182 - 193
39	X-RAY DIFFRACTION	39	B	194 - 205
40	X-RAY DIFFRACTION	40	B	206 - 215

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