PDB-5d8c: Crystal structure of HiNmlR, a MerR family regulator lacking the ...

ID or keywords:

Entry

Database: PDB / ID: 5d8c

Title

Crystal structure of HiNmlR, a MerR family regulator lacking the sensor domain, bound to promoter DNA

Components

DNA (5'-D(*CP*TP*TP*AP*GP*AP*GP*TP*GP*AP*AP*CP*TP*CP*TP*AP*AP*G)-3')
DNA (5'-D(*CP*TP*TP*AP*GP*AP*GP*TP*TP*CP*AP*CP*TP*CP*TP*AP*AP*G)-3')
MerR family regulator protein

Keywords

transcription/dna / Transcription factor / MerR / thiol-based genetic switch / DNA untwisting / transcription-dna complex

Function / homology

Function and homology information

DNA-binding transcription factor activity / regulation of DNA-templated transcription / DNA binding
Similarity search - Function

Biological species

Haemophilus influenzae (bacteria)

Haemophilus influenzae Rd KW20 (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.25 Å

Authors

Counago, R.M. / Chang, C.W. / Chen, N.H. / Djoko, K.Y. / McEwan, A.G. / Kobe, B.

Funding support

Australia, 3items

Organization	Grant number	Country
Australian Research Council (ARC)	DP0986578	Australia
National Health and Medical Research Council (NHMRC, Australia)	565526	Australia
National Health and Medical Research Council (NHMRC, Australia)	1071659	Australia

Citation

Journal: Nucleic Acids Res. / Year: 2016
Title: Structural basis of thiol-based regulation of formaldehyde detoxification in H. influenzae by a MerR regulator with no sensor region.
Authors: Counago, R.M. / Chen, N.H. / Chang, C.W. / Djoko, K.Y. / McEwan, A.G. / Kobe, B.

History

Deposition	Aug 17, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 29, 2016	Provider: repository / Type: Initial release
Revision 1.1	Aug 31, 2016	Group: Database references
Revision 1.2	Sep 20, 2017	Group: Author supporting evidence / Database references / Derived calculations Category: citation / pdbx_audit_support / pdbx_struct_oper_list Item: _citation.journal_id_CSD / _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3	Jan 1, 2020	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Sep 27, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5d8c.cif.gz	167 KB	Display	PDBx/mmCIF format
PDB format	pdb5d8c.ent.gz	131.9 KB	Display	PDB format
PDBx/mmJSON format	5d8c.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5d8c_validation.pdf.gz	438 KB	Display	wwPDB validaton report
Full document	5d8c_full_validation.pdf.gz	438.4 KB	Display
Data in XML	5d8c_validation.xml.gz	14.2 KB	Display
Data in CIF	5d8c_validation.cif.gz	21 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d8/5d8c ftp://data.pdbj.org/pub/pdb/validation_reports/d8/5d8c	HTTPS FTP

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Related structure data

Related structure data	5d90C 5e01C 3gpvS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5e01-d 3mml-5 3fzl-d 5l2w-d 6kgf-d 5aqr-2 5aqp-3 5aqq-3 6lki-d 1zvm-5 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
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PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

A: MerR family regulator protein

B: MerR family regulator protein

C: DNA (5'-D(*CP*TP*TP*AP*GP*AP*GP*TP*TP*CP*AP*CP*TP*CP*TP*AP*AP*G)-3')

D: DNA (5'-D(*CP*TP*TP*AP*GP*AP*GP*TP*GP*AP*AP*CP*TP*CP*TP*AP*AP*G)-3')

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	56.030, 111.820, 103.170
Angle α, β, γ (deg.)	90.00, 102.10, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	MerR family regulator protein Mass: 15687.036 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) (bacteria) Strain: ATCC 51907 / DSM 11121 / KW20 / Rd / Gene: HI_0186 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21De(3) / References: UniProt: P44558
#2: DNA chain	DNA (5'-D(CPTPTPAPGPAPGPTPTPCPAPCPTPCPTPAPAPG)-3') Mass: 5490.578 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: Promoter sequence for adhC-estD operon and nmlR gene. Source: (synth.) Haemophilus influenzae Rd KW20 (bacteria)
#3: DNA chain	DNA (5'-D(CPTPTPAPGPAPGPTPGPAPAPCPTPCPTPAPAPG)-3') Mass: 5539.616 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Haemophilus influenzae Rd KW20 (bacteria)
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 241 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.73 Å³/Da / Density % sol: 66.99 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 20% w/v PEG 3,350; 0.4 M sodium nitrate; 0.1 M Bis-Tris propane; 2 mM TCEP

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.54 Å
Detector	Type: RIGAKU SATURN 944 / Detector: CCD / Date: Feb 13, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.54 Å / Relative weight: 1
Reflection	Resolution: 2.25→37.45 Å / Num. obs: 22051 / B_iso Wilson estimate: 61.58 Å²
Reflection shell	Resolution: 2.25→2.33 Å / Redundancy: 1.8 % / R_merge(I) obs: 0.675 / Mean I/σ(I) obs: 1.1 / % possible all: 14.3

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Processing

Software

Name	Version	Classification
BUSTER	2.10.1	refinement
XDS		data reduction
Aimless		data scaling
PHASES		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3gpv

3gpv

Resolution: 2.25→37.45 Å / Cor.coef. F_o:F_c: 0.9442 / Cor.coef. F_o:F_c free: 0.9226 / SU R Cruickshank DPI: 0.282 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.307 / SU R_free Blow DPI: 0.229 / SU R_free Cruickshank DPI: 0.222

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2438	1147	5.2 %	RANDOM
R_work	0.2076	-	-	-
obs	0.2095	22051	74.76 %	-

Displacement parameters

B_iso mean: 60.39 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.5977 Å²	0 Å²	-2.3004 Å²
2-	-	1.0718 Å²	0 Å²
3-	-	-	-0.4742 Å²

Refine analyze

Luzzati coordinate error obs: 0.436 Å

Refinement step

Cycle: LAST / Resolution: 2.25→37.45 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	2049	738	0	241	3028

Refine LS restraints

Refine-ID	Type	Dev ideal	Number	Restraint function	Weight
X-RAY DIFFRACTION	t_bond_d	0.01	2903	HARMONIC	2
X-RAY DIFFRACTION	t_angle_deg	1.02	4056	HARMONIC	2
X-RAY DIFFRACTION	t_dihedral_angle_d		1194	SINUSOIDAL	2
X-RAY DIFFRACTION	t_incorr_chiral_ct
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_trig_c_planes		55	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes		328	HARMONIC	5
X-RAY DIFFRACTION	t_it		2903	HARMONIC	20
X-RAY DIFFRACTION	t_nbd
X-RAY DIFFRACTION	t_omega_torsion	2.99
X-RAY DIFFRACTION	t_other_torsion	3.74
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_chiral_improper_torsion		380	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_sum_occupancies
X-RAY DIFFRACTION	t_utility_distance
X-RAY DIFFRACTION	t_utility_angle
X-RAY DIFFRACTION	t_utility_torsion
X-RAY DIFFRACTION	t_ideal_dist_contact		3340	SEMIHARMONIC	4

LS refinement shell

Resolution: 2.25→2.36 Å / Total num. of bins used: 11

	R_factor	Num. reflection	% reflection
R_free	0.2994	27	4.29 %
R_work	0.2762	603	-
all	0.2772	630	-
obs	-	-	74.76 %

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	-0.2592	1.8699	0.269	0.0012	-1.5791	3.5764	0.0009	0.1583	0.036	-0.1354	-0.0536	0.2299	-0.0141	-0.0529	0.0527	0.0181	-0.0893	-0.0844	0.2913	0.0673	-0.3394	-7.6006	-39.6119	107.7793
2	0.8789	1.1157	-1.6013	0	-0.655	-0.4003	0.0054	0.0715	-0.015	-0.1477	0.0104	0.1734	-0.0282	-0.0056	-0.0159	0.1865	0.0581	0.0373	0.2697	0.1378	-0.2947	-7.1313	-32.9493	112.7562
3	-0.7632	3.231	1.5943	0	-1.5272	1.7322	0.0101	0.1956	0.0156	-0.1696	-0.1351	0.0438	0.1471	-0.1219	0.125	0.1687	-0.1522	0.0943	0.2521	-0.015	-0.2477	2.7831	-35.2984	114.6864
4	1.2433	0.2935	-2.8891	0.0278	-2.8426	-0.0995	0.0096	0.1109	-0.087	-0.032	0.1363	-0.1384	0.1063	0.0813	-0.1459	0.0883	-0.1278	0.087	0.0502	-0.0666	-0.2409	3.6266	-40.6468	119.9931
5	2.0569	0.3775	-0.0973	0.123	0.6894	1.5013	-0.0165	-0.0472	-0.0875	-0.077	0.0022	-0.0042	0.2698	0.0818	0.0143	0.1672	-0.1581	-0.0287	-0.1416	0.0124	-0.1824	-2.3001	-45.9884	118.8248
6	0.787	-0.191	0.6921	0.7848	1.1751	0.6571	0.0154	0.0429	-0.0424	-0.0364	-0.0396	0.0141	0.0292	-0.0338	0.0242	0.327	-0.1191	0.0098	0.298	-0.1693	-0.3288	0.6523	-49.1065	104.2693
7	-0.2631	-0.082	0.495	0	-1.1371	1.1513	0.0189	0.0642	-0.0483	-0.0866	-0.0581	0.1014	-0.0053	-0.01	0.0392	0.1457	-0.1182	-0.0576	0.211	-0.1736	-0.3326	-2.6552	-44.1742	108.7444
8	0.3548	0.325	-0.8256	0.4914	1.1489	0.2336	0.0224	0.1224	0.0058	-0.0219	0.0035	0.0286	-0.1059	-0.0731	-0.0259	0.039	-0.1692	-0.0973	0.1434	0.0667	-0.2132	-10.8075	-44.0797	115.3073
9	1.3156	1.4138	-3.3467	0.0241	1.7035	2.5968	0.0681	0.0797	-0.0257	-0.1035	-0.0431	0.022	-0.0781	-0.1343	-0.0249	0.0303	-0.1798	0.0534	0.1159	0.1135	-0.1542	-8.8344	-38.9491	122.5109
10	0.0648	2.2304	-0.1801	0	2.8452	0.3532	0.1106	0.137	0.1018	0.0851	0.1918	0.0892	-0.3647	-0.0019	-0.3024	0.0499	-0.1697	0.0588	-0.0054	0.0663	-0.0805	-4.5947	-33.6607	129.3823
11	1.2645	-0.5944	1.1436	0.0001	2.8472	0.9009	0.1007	0.0267	-0.1201	-0.1493	-0.0524	0.0459	-0.0934	0.1193	-0.0483	-0.0023	-0.1585	0.0332	0.2098	0.0223	-0.1191	1.146	-42.1492	130.8871
12	0.1303	-1.938	-0.29	1.3126	1.2642	-0.1303	0.0234	0.0501	-0.3311	0.0236	-0.0069	-0.0385	-0.0039	-0.1372	-0.0166	0.2287	-0.1253	0.1336	-0.0934	0.0097	-0.061	-3.2533	-49.5118	128.4641
13	1.7099	0.7855	-0.9014	2.0259	0.0275	-0.3779	-0.0095	-0.1555	-0.0925	0.0052	-0.0214	-0.0156	0.1446	-0.0453	0.0309	0.2031	-0.1803	0.1122	-0.2492	0.1168	0.127	-7.9994	-53.5453	135.3093
14	-0.0012	2.1997	-0.1765	1.0979	1.9584	1.6732	-0.0477	-0.1103	-0.086	-0.0047	-0.0545	0.0995	0.0255	-0.2797	0.1022	0.0295	-0.1747	0.0229	0.0641	0.0972	-0.1014	-9.2158	-44.5883	136.5949
15	1.2748	1.0027	-2.0543	1.7003	3.1132	2.0036	-0.0475	-0.0759	0.0884	0.0116	0.1465	0.0323	0.0643	-0.1441	-0.099	-0.051	-0.1604	-0.0563	0.1568	0.0233	-0.05	-10.5961	-34.6388	138.8834
16	1.0592	0.3389	-2.4464	2.3438	2.9327	-0.1869	-0.0965	0.0698	0.0997	0.172	0.0005	0.0169	0.1851	0.2262	0.096	-0.1123	-0.0885	-0.0234	0.1479	0.042	-0.1481	-12.4595	-26.2686	139.4289
17	1.193	2.3678	-2.6546	0	2.8396	-1.193	-0.0305	-0.0618	-0.0321	0.0601	-0.0413	0.0044	-0.1147	0.0295	0.0718	-0.0534	-0.0234	-0.0395	0.1573	-0.0105	-0.0543	-12.5773	-15.9274	139.1398
18	1.3439	0.2517	-0.0247	0.5909	0.5719	-0.0723	0.0609	0.0752	-0.0894	0.0458	-0.0404	0.1509	-0.1534	0.085	-0.0205	-0.2434	-0.0345	-0.1062	0.1457	0.0717	-0.123	-13.4486	-5.7091	137.108
19	2.1489	-1.0375	-1.346	1.0401	0.1082	-0.6759	0.0509	-0.0893	0.0411	-0.0481	-0.0004	0.0879	-0.2432	0.1319	-0.0505	0.0908	0.0441	-0.1519	-0.1286	0.0508	0.2208	-12.7891	1.9722	133.8621
20	1.3233	-1.2933	-1.2712	1.9322	0.2264	-0.5971	0.0343	0.0996	0.1174	-0.0659	-0.0633	0.0048	-0.1373	-0.0743	0.029	0.1294	-0.1793	-0.1884	-0.3036	0.1111	0.2262	-9.324	7.7569	137.6139
21	2.1057	3.3247	-2.7409	5.223	-2.0139	1.0217	-0.0325	-0.1102	0.1116	0.0614	-0.0154	-0.0159	-0.1048	-0.0764	0.0479	-0.053	-0.0282	-0.1138	0.1327	-0.1096	0.0748	6.4149	-8.1025	154.536
22	1.038	3.23	1.1989	0	-2.2659	2.1543	-0.091	-0.0581	-0.0028	0.0137	0.1315	0.1294	0.0744	0.0472	-0.0406	-0.1198	0.0483	-0.0022	0.1047	-0.0012	-0.0258	5.2925	-16.5376	150.8805
23	0.4991	-1.6475	-0.1235	0.4682	1.6343	8.6217	-0.0724	-0.2789	0.1723	-0.367	-0.1061	-0.0448	-0.0256	0.1511	0.1785	-0.0798	-0.0507	-0.0616	0.1169	-0.0233	0.0416	11.1595	-17.4333	142.3518
24	-0.6844	-0.5644	2.1561	1.6979	-2.9648	0.9559	0.0651	0.033	-0.2207	-0.1105	0.0853	-0.0532	-0.384	0.114	-0.1504	-0.017	-0.1522	-0.057	0.1403	-0.0153	-0.007	10.3359	-11.0209	136.5933
25	1.2639	-1.2339	-2.9853	0.8015	0.1075	0.3494	-0.0172	-0.1565	0.1277	0.0804	-0.0535	-0.0191	-0.269	-0.0384	0.0707	-0.0431	-0.1332	-0.0285	-0.0856	0.016	-0.0198	10.0794	-4.1037	143.2749
26	0.0401	1.3316	0.8898	0.5966	-0.6095	0.3798	-0.0236	-0.164	0.1306	0.056	0.0519	-0.1305	-0.0465	0.1169	-0.0283	-0.1162	0.0046	-0.1304	0.1344	-0.0522	0.0607	19.397	-4.4553	152.6422
27	0.4608	1.6408	-1.0508	0.0264	1.6816	-0.2238	0.0077	-0.0616	0.0889	0.0984	-0.0187	0.054	-0.129	0.0981	0.011	-0.1374	-0.1071	-0.0858	-0.1322	-0.0192	0.0382	10.2079	-7.4076	149.4163
28	0.6787	2.4289	-1.417	0	2.4048	0.082	-0.1183	-0.2376	0.1752	-0.1414	0.1889	0.2596	0.0951	-0.086	-0.0706	-0.0133	-0.0015	-0.014	0.056	0.0656	0.0345	0.2782	-7.7438	144.6131
29	-0.9423	0.6437	1.5875	1.8306	-0.9677	5.692	0.0489	-0.0392	-0.2114	-0.134	-0.0658	0.0133	-0.0357	-0.293	0.0169	0.0013	-0.1533	-0.046	0.0949	0.0873	0.1401	-1.747	-15.1601	137.4086
30	0.1935	-0.0699	-0.5086	0.5189	2.895	0.5346	0.0769	0.0587	-0.1155	-0.2257	-0.0419	0.2182	-0.1417	0.0133	-0.0349	-0.0852	-0.1354	-0.0911	-0.0861	0.0331	-0.0529	-1.3901	-16.4384	132.1404
31	-0.1115	1.6017	0.248	0.0068	1.7295	0.1115	-0.0012	0.1297	0.2538	-0.3628	0.0178	-0.1836	-0.0063	-0.0794	-0.0166	0.0978	-0.1229	-0.0735	0.0652	0.0728	-0.0304	2.5207	-7.6149	130.065
32	-1.19	2.738	2.6406	0.0171	-2.1943	1.2584	0.0288	-0.0515	0.1861	-0.2224	-0.0516	-0.1078	-0.2883	-0.1543	0.0228	0.004	-0.1605	-0.1103	-0.1388	0.121	0.0448	1.4951	1.9691	132.5922
33	-1.0554	-0.1019	2.6272	0.5991	-1.0317	1.1848	-0.0142	0.0304	0.1654	-0.0324	-0.0106	0.055	-0.0528	-0.0126	0.0247	0.3501	-0.0787	-0.101	-0.2429	0.1386	0.0579	-5.0597	2.3318	127.7915
34	-0.4057	0.6973	0.7326	0	-2.2395	1.9934	0.0718	0.0361	-0.0164	-0.1276	-0.0423	0.283	-0.0631	-0.1814	-0.0295	-0.0437	-0.0222	-0.1944	-0.0441	0.1152	0.0799	-8.7182	-4.7727	129.7992
35	-0.1976	1.3653	2.1294	0.1238	-2.467	0.9221	0.0417	0.0053	-0.026	-0.0563	0.0101	-0.0334	-0.2088	-0.0594	-0.0519	-0.1154	-0.1547	-0.1102	0.1197	0.035	-0.1276	-11.7292	-13.8315	128.7272
36	2.5972	0.7883	-0.462	1.7863	3.1455	-0.3175	-0.1247	-0.0107	-0.0382	-0.2317	0.0475	0.1621	0.205	-0.1633	0.0772	-0.05	-0.1682	-0.1284	0.2213	0.0594	-0.0881	-15.559	-23.2038	130.3076
37	-1.1879	1.3099	2.6454	0.6844	-0.9033	1.1888	-0.0276	0.1282	0.2231	-0.0167	0.0163	0.0496	0.0374	-0.0256	0.0113	-0.0679	-0.1618	-0.0327	0.034	0.0297	0.0008	-16.1552	-33.507	129.7297
38	2.0012	2.7768	-2.4814	0.5505	0.7264	-1.1559	0.0714	0.0628	-0.1708	-0.0809	-0.0453	0.1113	0.0024	-0.0838	-0.026	-0.1239	-0.1724	-0.0423	0.0235	0.0794	0.1346	-17.7948	-41.6874	132.7113
39	1.1084	3.4407	-2.4663	0.4004	-2.2086	-1.1084	-0.0122	-0.0886	-0.0137	0.0001	0.0547	0.1495	0.1273	0.3444	-0.0425	0.0363	-0.1776	-0.0189	-0.0648	0.1036	-0.0049	-16.5449	-49.7777	135.1085
40	6.9151	3.1796	-1.3065	1.0483	-0.9471	-0.8418	0.054	-0.1728	-0.1704	-0.0348	-0.1404	-0.0501	0.0424	-0.095	0.0864	0.0491	-0.1805	-0.0215	-0.0998	0.1167	0.1146	-16.7931	-55.5718	130.1555
41	7.9526	2.0944	1.0595	5.4775	3.4251	1.618	-0.0174	0.3031	0.0435	-0.3866	0.2541	0.0941	0.0762	0.1039	-0.2367	-0.0918	-0.1402	-0.0446	0.2364	-0.0709	-0.1435	20.8994	-13.3521	143.8948
42	3.8828	2.2357	1.6456	3.8404	3.4558	9.2077	0.0912	-0.2254	-0.4728	-0.4525	0.2141	-0.4855	0.25	0.491	-0.3053	-0.1161	-0.1015	0.0064	0.297	-0.1772	0.0235	17.6705	-25.3097	132.0876
43	5.9991	1.9344	-0.2522	2.0271	-2.3335	2.0751	0.1167	0.2369	0.1068	-0.5979	0.1579	0.1927	-0.3877	0.0415	-0.2746	0.0839	-0.1496	0.102	0.0401	-0.027	-0.278	6.7085	-29.7641	118.8916
44	0.5915	3.2904	-2.1076	0.3859	-1.5218	6.793	0.1317	0.4647	0.1621	-0.1542	0.0649	-0.5897	0.0727	0.4046	-0.1966	0.2594	-0.1201	0.1644	0.304	-0.165	-0.2594	14.4932	-35.3444	105.3002
45	7.9565	2.965	-2.9697	6.7885	-0.5348	7.0586	0.0478	-0.0066	-0.2646	-0.1704	-0.0004	-0.1151	-0.1544	-0.1417	-0.0474	0.3397	-0.1169	-0.0146	0.3	-0.0842	-0.3369	8.2917	-40.344	108.6234
46	4.2831	2.1907	1.1357	1.3386	2.887	6.6472	0.1122	0.4281	0.1531	-0.0866	-0.121	-0.555	0.0787	0.5996	0.0088	-0.0532	-0.1167	0.1161	0.2827	-0.1805	-0.1773	15.5746	-30.9035	117.1975
47	3.2894	-2.2696	-0.7361	3.8795	-3.2974	1.5892	-0.0357	0.5746	-0.4368	-0.5614	0.2064	0.1712	-0.1171	-0.084	-0.1707	-0.0963	-0.14	-0.0653	-0.0731	-0.072	-0.2293	10.338	-21.8664	130.6578
48	6.5923	-2.7234	4.2801	8.3155	-1.1809	1.5322	-0.0344	-0.3099	-0.533	-0.1447	0.1253	-0.5606	0.4117	0.4902	-0.0908	-0.2912	-0.0406	-0.0412	0.304	-0.1641	-0.1705	25.3079	-20.3001	143.092

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	{A\|1 - 9}
2	X-RAY DIFFRACTION	2	{A\|10 - 15}
3	X-RAY DIFFRACTION	3	{A\|16 - 21}
4	X-RAY DIFFRACTION	4	{A\|22 - 26}
5	X-RAY DIFFRACTION	5	{A\|27 - 32}
6	X-RAY DIFFRACTION	6	{A\|33 - 37}
7	X-RAY DIFFRACTION	7	{A\|38 - 41}
8	X-RAY DIFFRACTION	8	{A\|42 - 46}
9	X-RAY DIFFRACTION	9	{A\|47 - 53}
10	X-RAY DIFFRACTION	10	{A\|54 - 62}
11	X-RAY DIFFRACTION	11	{A\|63 - 67}
12	X-RAY DIFFRACTION	12	{A\|68 - 75}
13	X-RAY DIFFRACTION	13	{A\|76 - 80}
14	X-RAY DIFFRACTION	14	{A\|81 - 87}
15	X-RAY DIFFRACTION	15	{A\|88 - 93}
16	X-RAY DIFFRACTION	16	{A\|94 - 99}
17	X-RAY DIFFRACTION	17	{A\|100 - 107}
18	X-RAY DIFFRACTION	18	{A\|108 - 112}
19	X-RAY DIFFRACTION	19	{A\|113 - 119}
20	X-RAY DIFFRACTION	20	{A\|120 - 126}
21	X-RAY DIFFRACTION	21	{B\|-1 - 5}
22	X-RAY DIFFRACTION	22	{B\|6 - 13}
23	X-RAY DIFFRACTION	23	{B\|14 - 21}
24	X-RAY DIFFRACTION	24	{B\|22 - 27}
25	X-RAY DIFFRACTION	25	{B\|28 - 33}
26	X-RAY DIFFRACTION	26	{B\|34 - 38}
27	X-RAY DIFFRACTION	27	{B\|39 - 42}
28	X-RAY DIFFRACTION	28	{B\|43 - 51}
29	X-RAY DIFFRACTION	29	{B\|52 - 56}
30	X-RAY DIFFRACTION	30	{B\|57 - 62}
31	X-RAY DIFFRACTION	31	{B\|63 - 69}
32	X-RAY DIFFRACTION	32	{B\|70 - 76}
33	X-RAY DIFFRACTION	33	{B\|77 - 81}
34	X-RAY DIFFRACTION	34	{B\|82 - 87}
35	X-RAY DIFFRACTION	35	{B\|88 - 93}
36	X-RAY DIFFRACTION	36	{B\|94 - 101}
37	X-RAY DIFFRACTION	37	{B\|102 - 107}
38	X-RAY DIFFRACTION	38	{B\|108 - 112}
39	X-RAY DIFFRACTION	39	{B\|113 - 119}
40	X-RAY DIFFRACTION	40	{B\|120 - 126}
41	X-RAY DIFFRACTION	41	{C\|1 - 4}
42	X-RAY DIFFRACTION	42	{C\|5 - 10}
43	X-RAY DIFFRACTION	43	{C\|11 - 14}
44	X-RAY DIFFRACTION	44	{C\|15 - 18}
45	X-RAY DIFFRACTION	45	{D\|1 - 4}
46	X-RAY DIFFRACTION	46	{D\|5 - 8}
47	X-RAY DIFFRACTION	47	{D\|9 - 13}
48	X-RAY DIFFRACTION	48	{D\|14 - 18}

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