PDB-4h4g: Crystal Structure of (3R)-hydroxymyristoyl-[acyl-carrier-protein]...

ID or keywords:

Entry

Database: PDB / ID: 4h4g

Title

Crystal Structure of (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase from Burkholderia thailandensis E264

Components

(3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

Keywords

LYASE / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Seattle Structural Genomics Center for Infectious Disease / SSGCID / Lipid A biosynthesis / Lipid synthesis / hydrolyase enzyme

Function / homology

Function and homology information

3-hydroxyacyl-[acyl-carrier-protein] dehydratase / (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity / lipid A biosynthetic process / fatty acid biosynthetic process / membrane / cytoplasm
Similarity search - Function

Biological species

Burkholderia thailandensis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.65 Å

Authors

Craig, T.K. / Edwards, T.E. / Staker, B. / Stewart, L. / Lorimer, D. / Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: Plos One / Year: 2013
Title: Combining functional and structural genomics to sample the essential Burkholderia structome.
Authors: Baugh, L. / Gallagher, L.A. / Patrapuvich, R. / Clifton, M.C. / Gardberg, A.S. / Edwards, T.E. / Armour, B. / Begley, D.W. / Dieterich, S.H. / Dranow, D.M. / Abendroth, J. / Fairman, J.W. / ...

History

Deposition	Sep 17, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 3, 2012	Provider: repository / Type: Initial release
Revision 1.1	Oct 30, 2013	Group: Database references
Revision 1.2	Sep 20, 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	4h4g.cif.gz	442.7 KB	Display	PDBx/mmCIF format
PDB format	pdb4h4g.ent.gz	365.3 KB	Display	PDB format
PDBx/mmJSON format	4h4g.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4h4g_validation.pdf.gz	479.9 KB	Display	wwPDB validaton report
Full document	4h4g_full_validation.pdf.gz	485.9 KB	Display
Data in XML	4h4g_validation.xml.gz	41.1 KB	Display
Data in CIF	4h4g_validation.cif.gz	57.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/h4/4h4g ftp://data.pdbj.org/pub/pdb/validation_reports/h4/4h4g	HTTPS FTP

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Related structure data

Related structure data	3d63C 3dahC 3eizC 3ej2C 3ek2C 3ezoC 3f0fC 3ftpC 3gk0C 3gk3C 3gvfC 3gwaC 3gweC 3imlC 3sz8C 3t4cC 3tmlC 3tmqC 3txyC 3u7jC 3ue9C 3uk1C 3uk2C 3undC 3uptC 3urrC 3uw1C 3uw2C 3uw3C 3v2iC 3v7nC 3v8hC 3v9oC 3v9pC 3vavC 4ddoC 4dfeC 4dheC 4dhkC 4dutC 4dz4C 4e4tC 4efiC 4eg0C 4egjC 4ek2C 4eqyC 4ewgC 4exqC 4f2gC 4f32C 4f3nC 4f3yC 4f4hC 4f7dC 4fk8C 4fryC 4g1kC 4g67C 4ghkC 4h3yC 4h3zC 1u1zS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1z6b-d 3uj0-2 3q3h-1 2lmp-d 5ciz-d 6p0e-d 6dns-d 3dzv-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
Other databases	TargetTrack: SSGCID-ButhA.17998.a

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#90 - Jun 2007 Fatty Acid Synthase similarity (5)

Deposited unit

A: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

B: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

C: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

D: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

E: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

F: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

G: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

H: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

I: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

163 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

B: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

D: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

F: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

G: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

I: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

defined by author&software
109 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

E: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

H: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

C: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

E: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

H: (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

defined by author&software
109 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	136.370, 136.370, 364.520
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	178
Space group name H-M	P6₁22

#1: Protein	(3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase / (3R)-hydroxymyristoyl ACP dehydrase Mass: 18112.223 Da / Num. of mol.: 9 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia thailandensis (bacteria) / Gene: fabZ, BTH_I2038 / Plasmid: AVA0421 / Production host: Escherichia coli (E. coli) References: UniProt: Q2SWY7, Lyases; Carbon-oxygen lyases; Hydro-lyases
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 104 / Source method: isolated from a natural source / Formula: H₂O

#1: Protein

(3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase / (3R)-hydroxymyristoyl ACP dehydrase

Mass: 18112.223 Da / Num. of mol.: 9
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Burkholderia thailandensis (bacteria) / Gene: fabZ, BTH_I2038 / Plasmid: AVA0421 / Production host:

Escherichia coli (E. coli)
References: UniProt: Q2SWY7, Lyases; Carbon-oxygen lyases; Hydro-lyases

#2: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 104 / 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: 3 Å³/Da / Density % sol: 59.02 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 10% w/v PEG 20 000, 20% v/v PEG MME 550, 0.02 M of each carboxylic acid, 0.1 M bicine/Trizma base pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Jul 20, 2012

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 2.65→50 Å / Num. all: 220240 / Num. obs: 218698 / % possible obs: 99.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / B_iso Wilson estimate: 45.565 Å² / R_merge(I) obs: 0.084 / Net I/σ(I): 12.28

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Highest resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. unique obs	% possible all
2.65-2.72		0.428	2.84	62528	16254	99.6
2.72-2.79		0.372	3.25	61128	15799	99.5
2.79-2.87		0.292	4.25	60040	15387	99.6
2.87-2.96		0.252	4.81	58385	15017	99.6
2.96-3.06		0.209	5.92	56653	14393	99.5
3.06-3.17		0.178	6.97	55314	14073	99.5
3.17-3.29		0.141	8.62	52920	13447	99.5
3.29-3.42		0.123	9.86	51306	13035	99.5
3.42-3.57		0.096	12.22	48820	12433	99.5
3.57-3.75		0.078	14.87	47100	11907	99.5
3.75-3.95		0.067	17.32	44505	11293	99.4
3.95-4.19		0.06	18.46	42106	10689	99.2
4.19-4.48		0.05	22.35	39540	10024	99.2
4.48-4.84		0.046	23.62	36872	9353	99
4.84-5.3		0.05	22.21	33748	8566	99.2
5.3-5.93		0.051	21.44	30683	7799	99
5.93-6.84		0.051	22.05	27034	6819	98.9
6.84-8.38		0.042	25.3	22724	5748	98.6
8.38-11.85		0.034	30.93	17446	4407	97.7
	11.85	0.033	29.73	8808	2255	90.7

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

	Highest resolution	Lowest resolution
Rotation	2.65 Å	49.56 Å
Translation	2.65 Å	49.56 Å

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHASER		phasing
PHENIX	1.8_1069	refinement
PDB_EXTRACT	3.11	data extraction
HKL-3000		data collection
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1U1Z monomer

1u1z

Resolution: 2.65→49.556 Å / Occupancy max: 1 / Occupancy min: 0.41 / FOM work R set: 0.816 / SU ML: 0.31 / Cross valid method: Molprobity / σ(F): 0 / Phase error: 24.57 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2468	2903	5.02 %	RANDOM
R_work	0.1843	-	-	-
obs	0.1874	57852	97.89 %	-
all	-	60755	-	-

Solvent computation

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

Displacement parameters

B_iso max: 100.04 Å² / B_iso mean: 28.6234 Å² / B_iso min: 0 Å²

Refinement step

Cycle: LAST / Resolution: 2.65→49.556 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9169	0	0	104	9273

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.014	9400
X-RAY DIFFRACTION	f_angle_d	1.552	12851
X-RAY DIFFRACTION	f_chiral_restr	0.083	1558
X-RAY DIFFRACTION	f_plane_restr	0.007	1638
X-RAY DIFFRACTION	f_dihedral_angle_d	14.043	3238

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 21

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.65-2.6934	0.2896	131	0.2007	2438	2569	94
2.6934-2.7398	0.3053	131	0.2094	2471	2602	94
2.7398-2.7897	0.3638	133	0.2148	2480	2613	95
2.7897-2.8433	0.2823	135	0.2036	2524	2659	96
2.8433-2.9013	0.3123	135	0.2037	2528	2663	97
2.9013-2.9644	0.3037	133	0.2193	2551	2684	97
2.9644-3.0334	0.2937	132	0.2109	2544	2676	97
3.0334-3.1092	0.3232	139	0.2088	2583	2722	98
3.1092-3.1933	0.2385	133	0.2014	2560	2693	98
3.1933-3.2872	0.2639	135	0.1918	2587	2722	98
3.2872-3.3933	0.2704	139	0.1971	2616	2755	98
3.3933-3.5145	0.2458	137	0.1944	2614	2751	99
3.5145-3.6552	0.2714	139	0.1909	2625	2764	99
3.6552-3.8215	0.218	140	0.1719	2638	2778	99
3.8215-4.0229	0.2213	141	0.1724	2675	2816	100
4.0229-4.2748	0.2354	142	0.1521	2678	2820	100
4.2748-4.6047	0.1791	141	0.1309	2677	2818	100
4.6047-5.0677	0.1886	143	0.1398	2711	2854	100
5.0677-5.8	0.2315	144	0.1821	2736	2880	100
5.8-7.3036	0.2793	147	0.2121	2776	2923	100
7.3036-49.5645	0.227	153	0.213	2937	3090	98

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	0.0059	0.0071	0.0024	0.0076	0.0075	0.0099	0.006	-0.0058	-0.003	0.0165	-0.0033	-0.0079	-0.032	-0.017	-0.0227	0.2689	-0.0142	0.1765	-0.0212	-0.0936	0.1413	-50.1119	-64.6876	2.2529
2	0.0125	-0.0018	-0.0015	0.0108	-0.0009	0.0124	-0.0192	-0.0326	0.0127	0.0265	-0.0113	0.0145	-0.063	0.0097	-0.0672	0.2232	-0.1549	0.0954	-0.1344	0.0289	0.0366	-39.4036	-65.0766	4.3908
3	0.0311	0.0079	-0.0141	0.0045	-0.0017	0.0084	-0.0503	-0.0208	-0.0414	-0.0009	-0.0084	-0.013	-0.017	0.0195	-0.0359	0.3215	-0.1466	-0.0455	0.1053	0.1033	0.1092	-35.6021	-59.7759	0.1489
4	0.0004	0.0024	0.007	0.0205	-0.0118	0.0172	0.0176	0.0192	-0.0236	0.0028	0.0038	0.0123	-0.0082	-0.012	0.0278	0.3249	-0.2444	-0.0405	-0.0384	-0.0506	0.1017	-37.2294	-53.3481	2.9403
5	0.009	0.0058	-0.0071	0.0065	-0.0007	0.0093	0.0001	0.0056	-0.0099	-0.0064	0.0124	0.0078	-0.0078	0.0085	0.0148	0.1088	-0.0034	0.1111	0.0676	-0.0159	0.1	-24.4794	-79.9673	-19.2563
6	0.0031	-0.007	-0.0067	0.0292	0.0339	0.0382	0.0056	0.0286	-0.0044	-0.051	0.0024	-0.0381	-0.0411	0.0236	-0.006	0.1018	-0.1385	0.2186	0.0584	-0.012	0.0638	-31.3239	-72.9008	-15.7066
7	0.0311	0.0098	-0.0121	0.0355	-0.0234	0.0152	-0.0062	-0.003	-0.0091	0.0017	-0.021	-0.0302	-0.046	0.0427	-0.0353	0.2613	-0.1582	0.1101	0.0469	0.0206	0.1135	-35.2142	-66.2225	-11.6016
8	0.0035	-0.0033	-0.0019	0.0041	0.0031	0.0024	0.0279	0.0123	0.0099	0.0137	-0.0038	0.0029	-0.0017	0.0205	-0	0.2364	-0.112	0.0039	0.2492	0.0379	0.1829	-21.008	-66.4101	-6.997
9	0.0211	0.0081	0.0225	0.0292	0.0035	0.0272	0.0016	0.0077	0.0234	0.0073	-0.0244	-0.0426	-0.0315	0.0247	-0.0029	0.2397	-0.0796	0.1252	0.1173	0.0954	0.1658	-37.4797	-58.5823	-16.2799
10	0.0053	0.0064	0.0037	0.0052	0.0018	0.0039	-0.0002	0.0051	0.0002	-0.0021	-0.0013	0.0036	-0.0027	-0.0025	-0.006	0.1337	-0.1286	0.0947	0.1192	0.0492	0.1115	-24.6031	-63.6584	-18.0198
11	0.0173	-0.002	0.0135	-0.0002	-0.0016	0.0102	0.0071	-0.0125	-0.0031	-0.0144	0.01	-0.0105	0.0049	0.0166	0	0.226	-0.0724	0.0702	0.2819	-0.0223	0.1956	-22.5124	-60.8313	-13.6176
12	0.0012	0.0022	-0.0005	0.0046	-0.0014	0.0003	0.0049	0.0092	-0.0083	-0.0106	0.0021	-0.003	-0.0061	-0.0038	0.0014	0.2349	-0.1734	0.1133	0.1534	0.0367	0.2149	-29.2489	-58.0131	-15.9788
13	0.0029	-0.0041	-0.0022	0.0125	0.0008	0.0026	-0.0666	-0.042	-0.008	0.0231	0.0175	-0.0139	-0.1322	-0.0102	-0.0157	0.1442	0.0596	-0.022	-0.1291	0.0271	0.0381	-27.4957	-8.5295	23.1237
14	-0.0017	0.0001	-0.0093	-0.0009	-0.0121	0.0318	-0.0417	-0.004	0.0082	-0.0483	-0.0331	-0.0082	-0.0426	0.0251	-0.0832	0.151	0.0133	0.0246	-0.1619	0.1785	-0.0406	-25.3954	-5.6371	12.4882
15	0.0063	-0.0029	0.0024	0.0025	-0.0019	0.0052	0.0014	-0.0056	0.003	-0.0022	-0.0079	0.0023	0.0108	-0.0077	0.0009	0.0864	0.0027	-0.1579	0.102	-0.0439	0.1084	-62.598	-85.255	-2.041
16	0.0073	-0.0055	0.0027	0.0075	0.0012	0.0096	0.0068	0.0024	-0.014	-0.006	0.0197	0.0069	0.0153	-0.005	0.0202	0.0995	-0.0017	-0.0848	0.1117	-0.0422	0.0693	-72.432	-94.933	3.052
17	0.0012	0.003	0.0021	0.0083	-0.0032	0.0052	0.0005	0.0068	0.018	-0.0239	-0.0095	-0.0056	-0.0097	-0.0185	0.017	0.0426	0.1228	-0.1674	-0.0277	0.0268	0.0386	-54.14	-92.48	3.194
18	0.0081	-0.0074	0.002	0.0111	-0.0001	0.0006	-0.0042	0.0081	0.0098	-0.002	0.004	0.0077	0.0018	-0.0027	-0	0.1969	0.0049	-0.0868	0.2754	-0.0264	0.2833	-70.988	-79.094	4.188
19	0.0135	0.0048	-0.0016	0.0034	0.0004	0.0016	-0.0037	0.0104	0.0045	-0.003	0.0049	-0.0009	-0.0083	0.0004	-0.0021	0.1508	-0.0134	-0.1395	0.0757	-0.0045	0.1286	-60.77	-83.881	14.94
20	0.0004	0.0001	0.0011	0.004	0.0023	0.0054	-0.0072	-0.0108	0.0208	-0.0125	0.0051	-0.0107	-0.0001	0.0045	0.0049	0.1775	0.0084	-0.145	0.0461	-0.0227	0.155	-51.808	-100.861	8.763
21	0.0233	0.016	0.004	0.065	0.0362	0.0225	0.0038	-0.0325	0.0212	0.0049	0.0566	-0.0206	0.0147	-0.0077	0.1023	0.2189	0.0673	-0.2778	0.1031	-0.0276	0.15	-65.684	-94.319	12.198
22	0.0187	0.0032	0.0191	0.0184	0.0051	0.0234	0.0245	-0.0016	-0.0168	-0.0147	0.0097	0.0149	0.0155	-0.0262	0.0559	0.1725	-0.0263	-0.1946	0.073	0.0384	0.1635	-61.732	-91.109	14.248
23	-0.0003	-0.0013	0.0023	0.0044	-0.0041	0.0038	0.0147	0.0044	-0.0204	-0.0118	0.0095	0.0035	0.0479	-0.002	0.0124	0.321	0.0303	-0.0085	-0.0358	0	0.0755	-35.9385	-33.8103	12.5294
24	0.0021	-0.0028	-0.0039	0.0044	0.0034	0.0023	-0.0041	0.0174	-0.0064	-0.0277	0.0045	-0.0092	0.0186	0.0095	0.001	0.2602	-0.0723	-0.0116	0.0426	-0.0133	0.0015	-36.9361	-32.3709	2.1485
25	0.0399	0.0013	0.0285	0.0045	-0.0056	0.0372	-0.0074	-0.0444	0.0039	0.0086	0.0183	0.0046	0.0012	-0.0247	0.0082	0.0727	0.0138	-0.0462	0.0399	0.0059	0.0991	-43.5155	-14.6762	19.4751
26	0.0019	-0.0025	0.0011	0.0043	0.0005	0.0035	0.0078	0.0013	-0.0002	-0.0036	-0.0105	0.006	-0.0015	0.0152	-0.0007	0.1626	0.0092	0.0073	0.0363	0.0318	0.0466	-31.6603	-24.4629	8.5623
27	-0.0001	-0.0008	-0.0003	0.0012	0.0004	0.0012	0.012	-0.015	-0.0005	0.0003	0.015	0.0048	0.0082	0.0011	-0	0.1485	-0.0369	0.0452	0.1491	-0.0262	0.1901	-23.0937	-24.2543	9.8786
28	0.0496	-0.0174	0.0018	0.0499	-0.0362	0.0266	-0.008	0.014	0.021	-0.0334	-0.024	-0.0233	-0.0075	0.008	-0.0536	0.1131	0.0522	-0.01	0.012	-0.006	0.0537	-40.1886	-13.1622	5.9848
29	0.0025	-0.0059	0.0072	0.0186	-0.0173	0.0193	0.0335	0.0265	-0.0362	-0.0058	0.0418	-0.0305	0.0269	0.0404	0.064	0.2315	-0.0138	0.0033	0.0884	-0.107	0.0833	-33.6762	-25.7707	1.0832
30	0.0102	-0.0106	-0.0087	0.0567	0.0222	0.0351	-0.0066	0.0009	0.0031	-0.0035	0.0128	-0.0111	0.0401	0.018	0.0109	0.1046	0.0016	-0.0771	0.0279	-0.0096	0.1237	-30.8581	-23.3391	1.5738
31	0.0103	-0.0048	0.0085	0.0067	-0.0023	0.0074	0.0139	0.0058	0.0017	-0.0114	0.0084	-0.006	-0.0096	-0.0135	0.0117	0.2061	0.015	-0.017	0.0157	0.0277	0.0293	-29.0175	-19.7925	2.8742
32	0.0179	-0.0087	-0.0154	0.0084	0.0109	0.0161	0.0129	-0.0051	-0.0048	-0.0093	-0.0068	-0.0111	0.016	0.0051	0.0063	0.0653	-0.0839	-0.0742	0.1118	0.0855	0.1634	-41.978	-99.665	-9.554
33	0.0531	-0.0118	0.0335	0.0041	-0.0077	0.0255	-0.0022	-0.0097	0.0262	0.0113	0.0255	-0.0124	0.0009	0.0212	0.0035	0.0849	-0.0376	-0.0957	0.0985	0.0799	0.2291	-46.026	-111.602	-15.465
34	0.0025	0.0041	0.0073	0.0059	0.0053	0.0084	-0.0113	0.0098	0.0252	0.0298	0.0002	-0.0078	-0.0179	0.0028	-0.0101	0.0275	-0.0531	-0.2423	0.0862	0.0901	0.0039	-51.71	-93.702	-14.858
35	0.0004	-0.0002	0.0014	0.0156	0.0011	0.0003	-0.0009	-0.005	0.0214	0.0119	-0.0165	-0.0184	0.0032	0.0089	-0.0151	0.1467	0.0109	-0.1238	0.1763	0.0375	0.1018	-39.417	-99.274	-23.924
36	0.0126	0.0065	0.0015	0.007	-0.0054	0.0156	0.016	0.0155	0.015	0.0179	0.0228	-0.0108	0.0018	-0.013	0.0098	0.162	0.0592	-0.0749	0.1067	-0.0497	0.1572	-60.16	-94.675	-19.472
37	0.0034	0.0074	-0.0011	0.0059	-0.0029	0.0035	-0.0231	0.0329	0.0085	-0.0109	0.0337	-0.004	-0.0008	0.0013	0.0042	0.219	-0.0283	-0.3448	0.1104	0.0539	0.1919	-48.192	-104.536	-24.116
38	0.0159	-0.0137	0.0065	0.0131	0.0006	0.0038	-0.0141	-0.0216	0.0039	-0.0108	-0.0074	0.0017	-0.0103	0.0326	-0.0345	0.1892	0.0054	-0.1818	0.1391	0.0147	0.1253	-47.969	-99.804	-25.701
39	0.0183	-0.0035	-0.0065	0.0016	0.0022	0.0288	0.013	0.0112	-0.0115	0.017	-0.0192	-0.0093	0.0106	0.023	-0.0075	0.0665	0.001	-0.0576	0.1069	0.0336	0.0962	-34.327	-84.537	10.141
40	0.0516	-0.045	0.0009	0.0525	0.0146	0.0132	0.0454	0.0206	0.0538	-0.0202	-0.0337	-0.0447	0.0202	-0.0146	-0.0213	0.2101	0.0314	-0.0626	0.002	-0.0394	0.1829	-44.759	-78.18	12.511
41	0.0016	-0.0005	0.0032	-0.0002	-0.0024	0.0038	0.0127	0.0013	-0.0037	-0.0052	0.0055	-0.0098	0.0035	-0.0139	0.0253	0.1457	0.044	-0.1186	0.1071	0.0653	0.1024	-42.201	-88.082	16.099
42	0.0029	-0.0033	-0.0029	0.0045	0.0021	0.0032	-0.0004	0.0064	0.0148	0.0016	0.0096	0.0127	0.0046	-0.0012	0.0171	0.2048	-0.013	-0.0702	0.0633	0.0929	0.1634	-42.079	-95.884	15.91
43	0.0018	0.0006	0	0.0065	0.0042	0.0029	0.0093	0.0213	0.0132	-0.0086	-0.0049	-0.0041	-0.0175	-0.0168	0.0064	0.2042	0.0491	-0.1212	0.066	0.0445	0.0915	-53.347	-77.974	18.455
44	0.0172	-0.0058	0.008	0.0058	0.0058	0.0224	0.0399	0.0183	-0.0032	-0.0085	0.0075	-0.0006	-0.0057	-0.004	0.044	0.1371	-0.0372	-0.0047	0.0857	0.0693	0.0419	-41.422	-87.664	23.678
45	0.0054	-0.0005	-0.0004	0.0057	-0.0077	0.0117	0.0221	0.0335	0.001	-0.0091	-0.0006	0.0033	0.0184	0.0143	0.0094	0.2181	-0.0026	-0.0303	0.0842	0.0503	0.0792	-44.56	-88.17	23.529
46	0.0068	0.011	0.0009	0.0144	0.0004	0.0002	-0.0199	0.0227	0.0519	-0.003	-0.0247	-0.0142	-0.0079	0.0253	-0.0262	0.1635	0.0064	-0.1014	0.0272	0.0357	0.1079	-46.486	-91.012	20.478
47	0.02	-0.0171	0.0153	0.0297	-0.0241	0.0207	-0.0194	0.0201	0.0131	-0.0244	0.0037	0.0283	-0.02	-0.0384	-0.0177	0.077	0.0937	-0.1704	0.2781	0.0096	0.1988	-54.4493	-16.1861	22.0303
48	0.0061	-0.0057	0.0032	0.0092	-0.0059	0.0044	0.001	0.0021	0.0008	-0.003	-0.0066	-0.016	0.0023	0.0115	-0.0049	0.0915	0.0282	-0.0876	0.1571	0.0561	0.1176	-63.9831	-19.4478	13.2523
49	0.0252	-0.0014	0.0056	0.0008	-0.0002	0.0017	-0.0017	-0.0035	-0.002	0.0053	-0.0056	0.011	-0.0031	0.0081	-0	0.175	0.0322	-0.0806	0.2688	0.0347	0.135	-59.9021	-24.1639	15.0642
50	0.013	0.0038	0.0004	0.0075	-0.0071	0.0122	0.0096	-0.0069	-0.0577	-0.0091	0.013	-0.046	0.0564	-0.0319	0.0056	0.1696	-0.0967	0.0061	0.0823	-0.033	0.1061	-50.0757	-29.9602	23.5611
51	-0.0005	0.0003	0.0005	-0.0001	-0.0003	-0.0005	-0.0099	-0.0023	0.003	-0.0053	-0.0064	-0.0042	-0.0178	0.0062	0	0.2481	-0.0672	-0.0183	0.4591	0.0015	0.2258	-63.7874	-24.5771	31.5417
52	0.0383	-0.0005	0.0063	0.0001	0.0001	0.0218	-0.0346	-0.0153	-0.0323	-0.0273	-0.0169	0.0235	0.0062	-0.0869	-0.0196	0.1484	-0.1699	-0.0969	0.206	0.0022	0.231	-58.8296	-32.5296	18.7412
53	0.0034	-0.0009	0.0024	0.0006	-0.0005	0.0012	-0.0105	0.0036	0.0355	0.018	0.0177	0.024	-0.0403	-0.0074	-0	0.2489	-0.094	-0.1057	0.3621	-0.0162	0.2665	-67.9295	-27.7462	24.0375
54	0.0417	0.0352	-0.0045	0.029	-0.0015	0.0133	0.0354	-0.0218	0.0133	0.0073	0.0071	0.0341	-0.009	-0.0154	0.0237	0.1518	-0.1632	-0.0245	0.2913	-0.0445	0.2661	-63.1903	-31.8848	22.1886
55	0.0007	0.0006	-0.0002	0.0007	0.0003	0.0004	0.0015	0.0147	0.0098	0.0036	-0.0094	0.005	0.0013	-0.0012	0	0.1055	-0.0745	-0.0265	0.2813	0.02	0.1308	-52.667	-66.448	-25.655
56	0.0335	-0.0063	-0.0052	0.0079	0.0032	0.0165	0.0019	0.0003	-0.0013	0.0101	-0.009	0.0092	-0.003	-0.0161	-0.0097	0.0236	0.0082	-0.0224	0.156	0.0167	0.026	-52.734	-75.714	-19.171
57	0.0011	0.0003	-0.0026	0.0001	-0.0001	0.0055	-0.0003	-0.0119	0.005	0.0065	0.0071	0.0061	-0.0101	-0.0072	-0.0037	0.165	-0.0621	0.0226	0.186	0.0709	0.0294	-49.814	-71.812	-32.706
58	0.0125	0.0111	-0.0122	0.0102	-0.0096	0.0128	-0.0034	-0.0177	-0.0183	-0.0071	-0.0266	-0.0485	0.0011	0.0126	-0.0794	0.1557	-0.1022	-0.0828	0.0893	0.1316	0.0999	-43.484	-83.041	-21.377
59	0.0024	-0.0017	-0.0016	0.0044	0.0018	0.0007	-0.0141	0.0012	-0.0092	0.0116	-0.0353	0.0128	-0.0018	-0.0016	0	0.226	0.0213	0.0284	0.1652	0.0132	0.1411	-58.813	-84.367	-27.875
60	0.0148	-0.0007	-0.0009	0.0018	-0.0035	0.005	-0.0436	-0.0043	0.0336	0.0185	-0.0233	-0.03	-0.0386	0.0163	-0.0735	0.2231	-0.0022	-0.1184	0.1364	0.086	0.0478	-38.643	-86.557	-29.853
61	0.0266	0.0085	-0.0053	0.0153	0.0006	0.0014	0.0085	-0.0622	0.0144	0.0409	-0.0109	0.0138	-0.0439	-0.02	-0	0.2868	-0.0492	-0.0362	0.2668	0.0529	0.1261	-51.118	-80.861	-35.004
62	0.0619	0.0255	-0.0579	0.0342	-0.0334	0.0542	0.0209	0.0188	0.0222	0.0208	0.0348	-0.0099	0.015	-0.0141	0.0295	0.1238	-0.0312	-0.0434	0.1963	-0.0102	0.0944	-51.791	-86.066	-32.773

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 13 through 32 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 33 through 84 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 85 through 115 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 116 through 155 )	A
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 12 through 20 )	B
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 21 through 58 )	B
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 59 through 84 )	B
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 85 through 103 )	B
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 104 through 115 )	B
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 116 through 125 )	B
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 126 through 139 )	B
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 140 through 151 )	B
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 12 through 84 )	C
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 85 through 155 )	C
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 13 through 32 )	D
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 33 through 41 )	D
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 42 through 84 )	D
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 85 through 95 )	D
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 96 through 103 )	D
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 104 through 115 )	D
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 116 through 141 )	D
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 142 through 155 )	D
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 8 through 32 )	E
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 33 through 48 )	E
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 49 through 67 )	E
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 68 through 84 )	E
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 85 through 103 )	E
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 104 through 115 )	E
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 116 through 127 )	E
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 128 through 141 )	E
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 142 through 154 )	E
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 11 through 32 )	F
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 33 through 41 )	F
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 42 through 84 )	F
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 85 through 103 )	F
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 104 through 115 )	F
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 116 through 141 )	F
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 142 through 155 )	F
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 11 through 32 )	G
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 33 through 67 )	G
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 68 through 84 )	G
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 85 through 103 )	G
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 104 through 115 )	G
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 116 through 127 )	G
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 128 through 141 )	G
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 142 through 155 )	G
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 12 through 32 )	H
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 33 through 41 )	H
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 42 through 48 )	H
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 49 through 84 )	H
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 85 through 103 )	H
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 104 through 127 )	H
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 128 through 139 )	H
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 140 through 154 )	H
55	X-RAY DIFFRACTION	55	chain 'I' and (resid 10 through 19 )	I
56	X-RAY DIFFRACTION	56	chain 'I' and (resid 20 through 32 )	I
57	X-RAY DIFFRACTION	57	chain 'I' and (resid 33 through 48 )	I
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 49 through 84 )	I
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 85 through 103 )	I
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 104 through 115 )	I
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 116 through 141 )	I
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 142 through 154 )	I

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