PDB-4b0c: Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehyd...

ID or keywords:

Entry

Database: PDB / ID: 4b0c

Title

Crystal Structure of 3-hydroxydecanoyl-Acyl Carrier Protein Dehydratase (FabA) from Pseudomonas aeruginosa in complex with 3-(pentylthio)-4H-1,2,4-triazole

Components

3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

Keywords

LYASE / FATTY ACID BIOSYNTHESIS / BACTERIAL VIRULENCE / DRUG DISCOVERY

Function / homology

Function and homology information

trans-2-decenoyl-[acyl-carrier protein] isomerase / trans-2-decenoyl-acyl-carrier-protein isomerase activity / unsaturated fatty acid biosynthetic process / 3-hydroxyacyl-[acyl-carrier-protein] dehydratase / (3R)-hydroxyacyl-[acyl-carrier-protein] dehydratase activity / cytoplasm
Similarity search - Function

Biological species

PSEUDOMONAS AERUGINOSA (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Moynie, L. / McMahon, S.A. / Duthie, F.G. / Naismith, J.H.

Citation

Journal: J.Mol.Biol. / Year: 2013
Title: Structural Insights Into the Mechanism and Inhibition of the Beta-Hydroxydecanoyl-Acyl Carrier Protein Dehydratase from Pseudomonasaeruginosa.
Authors: Moynie, L. / Leckie, S.M. / Mcmahon, S.A. / Duthie, F.G. / Koehnke, A. / Taylor, J.W. / Alphey, M.S. / Brenk, R. / Smith, A.D. / Naismith, J.H.

History

Deposition	Jul 1, 2012	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 28, 2012	Provider: repository / Type: Initial release
Revision 1.1	Jan 16, 2013	Group: Database references
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_sheet / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_sheet.number_strands / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 700

SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	4b0c_validation.pdf.gz	475 KB	Display	wwPDB validaton report
Full document	4b0c_full_validation.pdf.gz	484.1 KB	Display
Data in XML	4b0c_validation.xml.gz	31.8 KB	Display
Data in CIF	4b0c_validation.cif.gz	42 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/b0/4b0c ftp://data.pdbj.org/pub/pdb/validation_reports/b0/4b0c	HTTPS FTP

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Related structure data

Related structure data	4b0bC 4b0iC 4b0jC 4b8uC 4fq9SC C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4fq9-2 4fq9-1 4b0i-3 1mkb-d 1mka-d 6kv9-d 4zyl-d 5hd6-1 4bf2-1 1fq8-d Search similar-shape structures by Omokage search (details) 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

Related structure data

4fq9SC

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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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)

Deposited unit

A: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

B: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

C: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

D: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

E: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

94.7 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

B: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

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

2

C: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

D: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

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

3

E: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

E: 3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	114.930, 141.700, 78.910
Angle α, β, γ (deg.)	90.00, 115.67, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	THR	THR	THR	THR	A	A	2 - 168	2 - 168
2	1	THR	THR	THR	THR	B	B	2 - 168	2 - 168
1	2	THR	THR	PHE	PHE	A	A	2 - 171	2 - 171
2	2	THR	THR	ASP	ASP	C	C	2 - 169	2 - 169
1	3	THR	THR	THR	THR	A	A	2 - 168	2 - 168
2	3	THR	THR	THR	THR	D	D	2 - 168	2 - 168
1	4	LYS	LYS	THR	THR	A	A	3 - 168	3 - 168
2	4	LYS	LYS	THR	THR	E	E	3 - 168	3 - 168
1	5	THR	THR	ASP	ASP	B	B	2 - 169	2 - 169
2	5	THR	THR	ASP	ASP	C	C	2 - 169	2 - 169
1	6	THR	THR	PHE	PHE	B	B	2 - 171	2 - 171
2	6	THR	THR	PHE	PHE	D	D	2 - 171	2 - 171
1	7	LYS	LYS	SER	SER	B	B	3 - 170	3 - 170
2	7	LYS	LYS	SER	SER	E	E	3 - 170	3 - 170
1	8	THR	THR	THR	THR	C	C	2 - 168	2 - 168
2	8	THR	THR	THR	THR	D	D	2 - 168	2 - 168
1	9	LYS	LYS	THR	THR	C	C	3 - 168	3 - 168
2	9	LYS	LYS	THR	THR	E	E	3 - 168	3 - 168
1	10	LYS	LYS	PHE	PHE	D	D	3 - 171	3 - 171
2	10	LYS	LYS	PHE	PHE	E	E	3 - 171	3 - 171

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.3502, -0.6199, 0.7022), (-0.6223, -0.7142, -0.3202), (0.7001, -0.3249, -0.6359)	-5.8693, -2.29, 9.5588
2	given	(0.5053, 0.822, -0.2627), (-0.8234, 0.3682, -0.4317), (-0.2581, 0.4345, 0.8629)	3.7286, -0.9416, -4.6357
3	given	(0.5102, 0.376, 0.7735), (0.3756, -0.9065, 0.1928), (0.7737, 0.1922, -0.6037)	-7.6465, -2.8535, 15.6454
4	given	(-0.496, -0.8284, 0.2602), (-0.8308, 0.3655, -0.4199), (0.2527, -0.4244, -0.8695)	-4.2151, -1.1329, 4.2794

#1: Protein	3-HYDROXYDECANOYL-[ACYL-CARRIER-PROTEIN] DEHYDRATASE / BETA-HYDROXYDECANOYL THIOESTER DEHYDRASE Mass: 18768.533 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Strain: PA01 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): TUNER / References: UniProt: O33877, EC: 4.2.1.60
#2: Chemical	ChemComp-C9H / 5-(pentylsulfanyl)-1H-1,2,4-triazole Mass: 171.263 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₇H₁₃N₃S
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 20 / 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: 3.06 Å³/Da / Density % sol: 60 % / Description: NONE
Crystal grow	pH: 4.5 Details: PEG MME 5000 13 %, 100 MM SODIUM CITRATE PH 4.5, LITHIUM SULPHATE 0.09 M

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I02 / Wavelength: 0.9795
Detector	Type: ADSC CCD / Detector: CCD / Date: Jul 17, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 2.7→35.23 Å / Num. obs: 31096 / % possible obs: 99.2 % / Observed criterion σ(I): -3 / Redundancy: 3.9 % / R_merge(I) obs: 0.04 / Net I/σ(I): 16.8
Reflection shell	Resolution: 2.7→2.77 Å / Redundancy: 4 % / R_merge(I) obs: 0.71 / Mean I/σ(I) obs: 2.2 / % possible all: 99.6

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Processing

Software

Name	Version	Classification
REFMAC	5.6.0119	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4FQ9

4fq9

Resolution: 2.7→35.23 Å / Cor.coef. F_o:F_c: 0.944 / Cor.coef. F_o:F_c free: 0.927 / SU B: 23.919 / SU ML: 0.231 / Cross valid method: THROUGHOUT / ESU R: 0.802 / ESU R Free: 0.301 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23201	1569	5 %	RANDOM
R_work	0.20509	-	-	-
obs	0.20643	29525	99.14 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 67.483 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.61 Å²	0 Å²	0.38 Å²
2-	-	-0.38 Å²	0 Å²
3-	-	-	0.09 Å²

Refinement step

Cycle: LAST / Resolution: 2.7→35.23 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6494	0	55	20	6569

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.019	6700
X-RAY DIFFRACTION	r_bond_other_d	0.006	0.02	4618
X-RAY DIFFRACTION	r_angle_refined_deg	1.453	1.965	9045
X-RAY DIFFRACTION	r_angle_other_deg	1.225	3.001	11113
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.605	5	834
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.61	23.243	296
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.326	15	1080
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.928	15	48
X-RAY DIFFRACTION	r_chiral_restr	0.079	0.2	966
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	7509
X-RAY DIFFRACTION	r_gen_planes_other	0.005	0.02	1446
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	5999	0.06
1	2	B	5999	0.06
2	1	A	5898	0.06
2	2	C	5898	0.06
3	1	A	5887	0.06
3	2	D	5887	0.06
4	1	A	6055	0.05
4	2	E	6055	0.05
5	1	B	5959	0.06
5	2	C	5959	0.06
6	1	B	5950	0.08
6	2	D	5950	0.08
7	1	B	6076	0.04
7	2	E	6076	0.04
8	1	C	5896	0.06
8	2	D	5896	0.06
9	1	C	5912	0.05
9	2	E	5912	0.05
10	1	D	6016	0.07
10	2	E	6016	0.07

LS refinement shell

Resolution: 2.697→2.767 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.349	126	-
R_work	0.324	2108	-
obs	-	-	99.55 %

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	18.5808	-2.7698	-10.3281	9.1368	2.4513	5.8427	-0.4602	-0.8699	0.031	-1.1509	0.749	-2.4561	0.1416	0.6293	-0.2887	0.2158	0.0174	0.1926	1.1149	-0.4714	1.3765	38.674	-25.041	3.958
2	2.0341	0.5763	-0.684	4.7163	-0.6226	4.7683	0.1237	-0.095	-0.4835	0.0998	0.0305	-1.151	0.4445	0.5835	-0.1542	0.0674	0.0268	-0.1112	0.3987	-0.0545	0.599	28.123	-24.463	14.6
3	1.4882	0.6359	1.647	5.588	1.0682	1.8741	-0.0717	0.2667	-0.1575	-0.1944	0.2802	-1.0653	-0.1212	0.3903	-0.2085	0.0465	-0.0566	-0.0342	0.4253	-0.0911	0.378	26.875	-15.54	9.043
4	2.5394	0.8744	1.6129	2.1357	2.537	3.1836	0.1542	-0.044	-0.6056	0.2178	0.2024	-0.2304	0.2577	0.2561	-0.3566	0.1053	0.0632	-0.1275	0.3894	0.0126	0.3595	20.384	-25.421	14.115
5	6.0942	4.4043	-2.0598	11.0936	-3.681	6.2069	-0.3583	0.3252	0.2175	-0.9754	0.6748	-0.3037	0.0361	0.2167	-0.3166	0.1363	-0.0469	0.0087	0.3598	-0.1357	0.1775	21.728	-15.379	7.081
6	1.269	1.0134	-1.0017	11.0955	1.5222	8.4917	-0.0631	-1.0302	0.0042	1.9243	0.2433	-1.1045	0.7324	0.9677	-0.1802	0.88	-0.0254	-0.453	1.1052	0.0425	0.6336	26.507	-11.158	38.97
7	5.7881	-0.3234	-2.3633	5.2273	1.2435	3.38	0.0978	-0.3314	-0.3751	0.4083	-0.0333	-0.9362	-0.0072	0.4195	-0.0645	0.1309	-0.1007	-0.2121	0.4955	-0.0357	0.4671	29.278	-5.53	25.326
8	2.9632	2.7999	-1.9039	4.2542	1.9181	11.7897	0.2693	-0.2659	-0.2499	0.8663	-0.2426	-0.2774	0.6654	-0.2192	-0.0267	0.4461	0.0347	-0.0702	0.4017	-0.0313	0.2534	17.422	-10.753	29.248
9	3.9882	-0.6183	-1.541	5.3725	-1.112	4.7448	0.0509	-0.2984	-0.4886	0.5206	-0.0549	-0.5254	0.3174	0.0558	0.004	0.2093	-0.1225	-0.1194	0.3303	-0.0911	0.2809	21.392	-3.896	24.929
10	8.7345	5.0607	-2.7295	8.7731	-3.1475	6.2914	-0.0271	-0.0325	-0.2415	0.3064	0.248	-0.1398	0.405	-0.1364	-0.2209	0.1426	-0.0714	-0.0621	0.3457	-0.1227	0.144	17.787	-8.513	24.819
11	6.334	-4.1634	4.1265	14.6433	-1.2361	8.1213	0.2041	0.1075	0.5637	-1.1951	0.1086	-1.4948	0.077	0.2351	-0.3128	0.4649	-0.2854	0.2755	0.4219	-0.0389	0.4765	35.448	23.272	9.09
12	1.8671	-0.7109	-0.2272	2.5975	0.9232	4.1884	-0.0418	-0.0774	0.286	-0.1988	0.1242	-0.238	-0.2174	0.1237	-0.0824	0.3077	-0.2328	0.0653	0.3015	-0.1223	0.3699	25.934	20.077	20.159
13	3.8604	-1.1452	-2.0475	5.2641	0.0534	3.5887	0.0886	0.1788	0.16	-0.6026	-0.1254	0.1506	-0.5702	-0.2252	0.0368	0.3344	-0.1286	-0.0329	0.2717	-0.0842	0.3147	21.611	16.42	14.443
14	4.7152	-4.9308	7.5775	8.2309	-2.5731	29.2219	0.1339	0.2115	0.2266	-0.7839	-0.3719	0.5057	0.4803	0.5471	0.238	0.5201	-0.1301	-0.2072	0.4427	-0.1899	0.6201	20.458	12.42	15.263
15	8.1432	0.1486	0.9946	6.678	-12.4506	34.2198	-0.2077	0.5595	0.4161	-0.7774	0.2885	0.6242	-0.7979	-1.5837	-0.0808	0.7514	0.0106	-0.1047	0.3202	-0.1919	0.4293	16.652	18.235	10.528
16	6.1469	-3.7499	0.0711	7.8843	3.4979	4.2524	-0.3294	-0.6936	0.4351	-0.5106	0.0493	0.6098	-0.0856	-0.2001	0.2801	0.3611	-0.0646	-0.1188	0.4391	-0.1614	0.4905	6.61	33.787	35.188
17	10.5689	-1.827	-2.4337	0.8105	1.8956	8.08	0.1965	-0.2403	-0.3858	-0.5721	-0.1732	0.0127	-0.9433	-0.317	-0.0233	0.9074	0.102	-0.0543	0.3397	-0.0351	0.5703	10.854	33.127	19.439
18	4.5357	-2.2049	-2.0128	7.4948	3.5787	4.5265	-0.3606	-0.5913	0.0923	-0.0641	-0.0418	0.4651	0.3951	-0.2905	0.4024	0.2196	-0.0421	-0.0683	0.38	-0.1059	0.4614	7.775	23.681	30.644
19	3.8022	-1.3026	-1.9116	4.2605	1.9304	4.6728	0.1578	-0.0862	0.0412	-1.1313	-0.4049	1.0787	-0.4836	-0.7438	0.2471	0.5491	0.0294	-0.33	0.4318	-0.1388	0.6348	4.581	27.376	19.062
20	3.955	-3.0152	1.6269	9.3996	-3.5941	14.8025	0.0674	-0.1174	0.0453	-0.0985	-0.4488	0.9543	0.6764	-0.1144	0.3813	0.1687	-0.0927	-0.0514	0.422	-0.1326	0.601	5.943	21.189	25.707
21	14.9464	-3.4153	3.9795	4.0156	-1.1247	9.4111	-0.6486	-1.1421	-1.1257	0.3503	0.1049	0.4314	1.5318	-0.1641	0.5437	0.8877	0.1361	0.3288	0.409	0.31	0.5504	-1.45	-44.53	21.228
22	2.8659	-0.774	-1.3159	1.7916	0.7966	3.2426	-0.3281	-0.2542	-0.4822	0.0753	0.0212	-0.0441	0.6425	0.4514	0.3069	0.347	0.0979	0.0809	0.1816	0.1591	0.2353	5.934	-39.705	9.202
23	3.613	-0.64	-1.6394	1.6879	-1.4635	4.8328	-0.2569	-0.1637	-0.4596	0.1176	-0.0652	-0.0049	0.1756	0.1026	0.3222	0.1902	0.009	-0.0271	0.1817	0.0262	0.1477	-2.23	-32.955	9.97
24	4.1184	1.2914	-0.5184	0.5715	-1.079	5.1108	-0.1739	-0.332	-0.447	-0.1426	-0.1652	-0.1933	0.4887	0.3571	0.3391	0.1922	0.0969	-0.0049	0.1797	0.1252	0.1816	10.461	-33.463	8.071
25	5.5697	1.2268	-3.065	4.9169	-0.5507	4.7351	-0.0179	-0.0929	0.5779	0.1521	-0.0053	0.469	0.1047	-0.168	0.0233	0.211	0.0114	-0.0389	0.2073	-0.0047	0.1438	-2.709	-28.706	10.189

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 23
2	X-RAY DIFFRACTION	2	A	24 - 77
3	X-RAY DIFFRACTION	3	A	78 - 113
4	X-RAY DIFFRACTION	4	A	114 - 132
5	X-RAY DIFFRACTION	5	A	133 - 166
6	X-RAY DIFFRACTION	6	B	2 - 37
7	X-RAY DIFFRACTION	7	B	38 - 86
8	X-RAY DIFFRACTION	8	B	87 - 113
9	X-RAY DIFFRACTION	9	B	114 - 138
10	X-RAY DIFFRACTION	10	B	139 - 171
11	X-RAY DIFFRACTION	11	C	2 - 22
12	X-RAY DIFFRACTION	12	C	23 - 86
13	X-RAY DIFFRACTION	13	C	87 - 134
14	X-RAY DIFFRACTION	14	C	135 - 152
15	X-RAY DIFFRACTION	15	C	153 - 169
16	X-RAY DIFFRACTION	16	D	2 - 45
17	X-RAY DIFFRACTION	17	D	46 - 77
18	X-RAY DIFFRACTION	18	D	78 - 109
19	X-RAY DIFFRACTION	19	D	110 - 135
20	X-RAY DIFFRACTION	20	D	138 - 171
21	X-RAY DIFFRACTION	21	E	2 - 23
22	X-RAY DIFFRACTION	22	E	24 - 77
23	X-RAY DIFFRACTION	23	E	78 - 113
24	X-RAY DIFFRACTION	24	E	114 - 132
25	X-RAY DIFFRACTION	25	E	133 - 171

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