PDB-4d45: Crystal structure of S. aureus FabI in complex with NADP and 5-br...

ID or keywords:

Entry

Database: PDB / ID: 4d45

Title

Crystal structure of S. aureus FabI in complex with NADP and 5-bromo- 2-(4-chloro-2-hydroxyphenoxy)benzonitrile

Components

ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

Keywords

OXIDOREDUCTASE / ENOYL-ACP REDUCTASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY / FATTY ACID BIOSYNTHESIS / LIPID SYNTHESIS / SAFABI / FABI

Function / homology

Function and homology information

enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) / : / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding / identical protein binding
Similarity search - Function

Biological species

STAPHYLOCOCCUS AUREUS SUBSP. AUREUS N315 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.15 Å

Authors

Tareilus, M. / Schiebel, J. / Chang, A. / Tonge, P.J. / Sotriffer, C.A. / Kisker, C.

Citation

Journal: Biochemistry / Year: 2015
Title: An Ordered Water Channel in Staphylococcus Aureus Fabi: Unraveling the Mechanism of Substrate Recognition and Reduction.
Authors: Schiebel, J. / Chang, A. / Merget, B. / Bommineni, G.R. / Yu, W. / Spagnuolo, L.A. / Baxter, M.V. / Tareilus, M. / Tonge, P.J. / Kisker, C. / Sotriffer, C.A.

History

Deposition	Oct 26, 2014	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 4, 2015	Provider: repository / Type: Initial release
Revision 1.1	Apr 15, 2015	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_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_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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PDBx/mmCIF format	4d45.cif.gz	816.1 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4d45_validation.pdf.gz	4.5 MB	Display	wwPDB validaton report
Full document	4d45_full_validation.pdf.gz	4.5 MB	Display
Data in XML	4d45_validation.xml.gz	88.3 KB	Display
Data in CIF	4d45_validation.cif.gz	117.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d4/4d45 ftp://data.pdbj.org/pub/pdb/validation_reports/d4/4d45	HTTPS FTP

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Related structure data

Related structure data	4d41C 4d42C 4d43C 4d44C 4d46C 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6yur-3 4bng-2 4cv1-1 4d44-1 4d42-2 6yur-1 4alk-1 4cv0-d 4d41-2 4bni-1 6tbb-2 4nk5-4 4cv1-2 3ojf-d 4bnj-2 4d42-1 4d43-2 4ali-1 4bnk-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

Related structure data

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 (2) #235 - Jul 2019 AMPA Receptor similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

259 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

B: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

C: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

D: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

defined by author&software
129 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

F: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

G: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

H: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]

hetero molecules

defined by author&software
129 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	90.077, 95.168, 95.200
Angle α, β, γ (deg.)	98.43, 97.53, 111.47
Int Tables number	1
Space group name H-M	P1

#1: Protein	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENR / ENOYL-ACP REDUCTASE Mass: 31144.240 Da / Num. of mol.: 8 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) STAPHYLOCOCCUS AUREUS SUBSP. AUREUS N315 (bacteria) Plasmid: PETM-11 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0J9X1Y0*PLUS, enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific), EC: 1.3.1.10
#2: Chemical	ChemComp-GLU / GLUTAMIC ACID Type: L-peptide linking / Mass: 147.129 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₅H₉NO₄
#3: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE Mass: 743.405 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#4: Chemical	ChemComp-J47 / 5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile Mass: 324.557 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₃H₇BrClNO₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1016 / 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: 2.96 Å³/Da / Density % sol: 58.45 % / Description: NONE
Crystal grow	pH: 6.5 / Details: 0.1 M NA/K-PHOSPHATE PH 6.5, 47% MPD

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 10, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9184 Å / Relative weight: 1
Reflection	Resolution: 2.15→46.58 Å / Num. obs: 152227 / % possible obs: 98.2 % / Observed criterion σ(I): 6 / Redundancy: 3.6 % / R_merge(I) obs: 0.1 / Net I/σ(I): 8.3
Reflection shell	Resolution: 2.15→2.27 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.56 / Mean I/σ(I) obs: 2.2 / % possible all: 97.6

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0102	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALK

4alk

Resolution: 2.15→46.58 Å / Cor.coef. F_o:F_c: 0.963 / Cor.coef. F_o:F_c free: 0.938 / SU B: 10.94 / SU ML: 0.136 / Cross valid method: THROUGHOUT / ESU R: 0.184 / ESU R Free: 0.173 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22679	7676	5 %	RANDOM
R_work	0.17417	-	-	-
obs	0.17684	144551	98.18 %	-

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: 36.78 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.6 Å²	0.16 Å²	-0.27 Å²
2-	-	-1.68 Å²	-1.55 Å²
3-	-	-	-2.32 Å²

Refinement step

Cycle: LAST / Resolution: 2.15→46.58 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15640	0	588	1016	17244

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	16608
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.682	1.996	22497
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.867	5	2061
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.071	25.135	740
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.296	15	2890
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.73	15	88
X-RAY DIFFRACTION	r_chiral_restr	0.091	0.2	2527
X-RAY DIFFRACTION	r_gen_planes_refined	0.013	0.02	12812
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	1.323	1.5	10150
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.074	2	16246
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.794	3	6458
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.468	4.5	6237
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

LS refinement shell

Resolution: 2.15→2.206 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.297	545	-
R_work	0.252	10586	-
obs	-	-	97.61 %

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	4.3437	-1.0807	0.6107	3.7619	0.1214	3.0129	0.0257	-0.0859	0.2943	-0.0655	0.0464	-0.0638	-0.1534	0.2073	-0.072	0.1312	-0.0799	0.0164	0.1106	0.0276	0.0891	33.7282	-19.2843	-7.4679
2	5.0002	0.4973	2.1645	1.4471	0.5247	3.2579	-0.1721	0.28	0.2718	-0.2326	0.139	-0.0183	-0.559	0.3652	0.0331	0.1611	-0.095	0.0357	0.1792	0.079	0.1524	33.1205	-16.4652	-15.622
3	2.4223	0.289	0.6098	1.042	0.0732	0.2753	-0.0286	0.1234	0.0393	-0.1833	0.0358	0.0114	-0.0191	0.1378	-0.0072	0.1456	-0.0307	0.008	0.1647	0.0301	0.0993	28.6241	-29.9614	-16.8391
4	1.3137	0.7145	-0.4295	0.6609	-0.2131	0.9947	-0.033	-0.0664	-0.0672	-0.1145	0.0233	0.0089	-0.0672	0.0984	0.0097	0.1408	0.0184	-0.0074	0.1314	0.0161	0.1264	22.9735	-36.4054	-8.8045
5	0.46	-0.1332	0.1446	0.6668	0.1271	1.4775	-0.011	0.0095	0.0542	0.0472	0.0178	-0.0508	0.053	0.0908	-0.0067	0.0978	0.0057	-0.0055	0.1393	0.0095	0.1601	25.9513	-36.144	-2.5973
6	3.8968	-0.2074	-1.5736	2.2691	1.0972	10.7855	0.0175	0.0481	0.2567	-0.1966	0.0544	0.1788	-0.3245	-0.946	-0.0719	0.109	0.0262	-0.0398	0.1945	0.0391	0.2557	12.1151	-20.2497	1.8689
7	1.5073	-0.3876	0.0197	0.9818	-0.0374	0.3372	-0.0082	-0.0874	0.0799	0.0313	0.0236	0.0306	-0.0574	0.1901	-0.0153	0.1295	-0.0275	-0.0186	0.2094	-0.0018	0.1609	27.7177	-25.4845	6.4136
8	1.8949	-0.6704	-0.3094	2.6452	0.2612	1.9401	-0.0565	-0.2051	-0.2884	-0.1813	-0.0713	0.1946	0.0754	-0.0623	0.1278	0.1803	-0.0368	0.017	0.0757	-0.0279	0.1792	3.7618	-63.9272	0.0957
9	4.2909	0.612	-1.8725	1.7177	1.8892	4.033	-0.2408	0.3029	-0.2965	0.1708	0.0201	0.1727	0.6727	-0.3154	0.2207	0.3114	-0.135	-0.054	0.1158	-0.0047	0.3167	2.4748	-67.81	-7.8365
10	2.2412	0.1684	-0.8746	1.5449	0.2383	1.2803	-0.1222	0.131	-0.0966	-0.1959	0.0272	0.1473	0.1602	-0.1704	0.095	0.1558	-0.0399	-0.0446	0.0976	-0.0252	0.1277	5.8527	-54.6338	-11.7955
11	2.1437	0.7237	-0.7432	0.6142	-0.2732	1.4963	-0.0029	0.0168	0.0064	-0.1432	-0.0168	0.03	0.1325	-0.0625	0.0197	0.1649	0.0201	-0.0205	0.0726	-0.0255	0.1356	13.5633	-47.66	-6.6339
12	0.3452	0.1617	-0.168	1.5804	0.214	1.3212	0.0028	0.1235	-0.0243	0.0438	-0.042	-0.0135	0.0671	-0.0124	0.0391	0.1249	0.0131	-0.0147	0.1414	0.0112	0.1803	12.4794	-46.8185	0.2776
13	3.4662	0.4024	4.2922	1.0463	0.9007	11.9212	-0.0471	0.2641	-0.1145	-0.2041	0.0226	-0.3342	0.4829	0.7939	0.0244	0.1852	0.1106	0.0462	0.1144	0.0017	0.2294	27.5793	-62.6843	2.1592
14	0.4833	-0.7826	-0.4763	1.3419	0.885	2.0195	-0.0727	-0.0484	-0.1056	0.07	0.031	0.0783	0.1843	-0.0134	0.0417	0.1517	0.0058	0.0272	0.1235	0.0313	0.2075	13.8398	-56.2407	10.4751
15	1.858	-0.0382	-0.343	1.0364	1.1926	1.4768	-0.0269	-0.0344	-0.1637	0.3432	-0.1773	0.2372	0.3435	-0.2135	0.2042	0.2172	-0.0551	0.1246	0.1535	0.0198	0.2143	0.4477	-54.249	28.4753
16	1.1091	0.141	-0.1065	2.7719	2.9959	3.5877	-0.1973	-0.0786	-0.1286	0.3876	-0.0111	0.2522	0.4708	-0.2033	0.2084	0.2681	-0.1012	0.0974	0.2311	0.0551	0.1717	-1.5914	-53.8958	37.1953
17	2.0026	0.1048	-0.0901	3.8545	0.5957	0.8866	0.018	-0.2969	-0.0999	0.2728	-0.0099	-0.1156	0.2657	0.1112	-0.0082	0.2344	-0.0031	0.0391	0.1936	0.0415	0.0336	12.113	-50.5482	37.4271
18	0.8164	0.7703	-0.0226	1.3922	0.4099	1.2554	0.0235	-0.1688	-0.0428	0.1349	-0.0289	0.01	0.1673	0.1294	0.0054	0.1028	0.0143	0.0304	0.1876	0.0224	0.1009	18.1034	-44.2488	29.6507
19	1.1098	0.5401	-0.0836	0.3539	0.223	0.887	-0.0068	-0.0585	0.0006	0.0946	-0.0103	0.0272	0.2026	0.0849	0.0171	0.168	0.0221	0.0176	0.2055	0.0287	0.1646	17.2852	-46.3416	23.1933
20	2.5165	-0.3595	4.9566	4.1608	-4.4583	13.9229	-0.2273	-0.2409	0.2699	0.2355	-0.0417	0.2189	-0.9167	-0.2078	0.269	0.1605	0.0043	0.0556	0.1991	-0.0457	0.2761	1.5349	-31.7453	21.5769
21	0.8042	-0.3275	-0.1353	0.867	0.7396	1.2953	-0.0576	-0.0284	-0.0276	0.028	0.0158	0.0911	0.128	-0.1212	0.0418	0.0909	-0.0119	0.0277	0.1509	-0.0025	0.1623	5.9284	-47.1077	15.1179
22	3.4389	-1.6207	-0.1845	2.6832	0.413	3.0339	0.0484	-0.0888	-0.0033	-0.0069	0.0348	-0.2959	-0.1928	0.5742	-0.0833	0.0614	-0.1191	-0.0518	0.4009	-0.0396	0.197	45.992	-25.9828	20.1986
23	4.1795	-0.4033	0.5828	1.9355	-1.052	7.1265	-0.1629	-0.196	0.1711	0.2883	0.0523	-0.4672	-0.2908	0.6935	0.1106	0.1541	-0.0946	-0.1146	0.3984	-0.1143	0.2565	50.6764	-24.7333	27.8166
24	3.1377	1.2546	-0.1412	3.3703	-1.3066	2.0458	0.1464	-0.4717	-0.1339	0.2233	-0.1403	-0.2614	-0.1058	0.4167	-0.0061	0.0623	-0.0413	-0.0647	0.3497	-0.0462	0.095	37.6497	-28.2803	32.3413
25	0.8344	1.0121	0.1099	1.5577	0.3425	0.9742	0.0476	-0.1986	0.0449	0.1945	-0.0348	0.0081	0.0561	0.3862	-0.0128	0.1196	0.0239	-0.0365	0.3012	-0.0007	0.1186	29.7644	-34.9752	27.1688
26	1.4544	-0.6191	-0.281	0.9457	0.2703	1.6104	0.0145	-0.1171	0.0501	0.1068	0.0261	-0.0789	-0.0307	0.1937	-0.0406	0.0502	-0.0217	-0.019	0.2344	-0.0213	0.1527	28.5186	-33.5276	20.7176
27	4.1354	2.3117	0.6616	6.3908	6.4036	7.8058	0.0919	-0.3901	-0.3162	0.4241	-0.0889	-0.4313	0.6948	0.3183	-0.003	0.281	0.1489	-0.0258	0.2815	0.1098	0.3739	43.4213	-48.9811	16.2659
28	1.3577	-0.2959	-0.0048	1.112	0.6038	1.2235	-0.0051	-0.1197	-0.0695	0.1228	0.0453	-0.0721	-0.0283	0.3296	-0.0402	0.084	-0.0056	0.0033	0.2624	0.0172	0.158	36.8537	-34.0197	9.664
29	3.9292	-0.8839	1.5794	2.0332	-0.7958	3.3764	-0.0938	-0.193	-0.3749	0.1265	-0.0244	0.2621	0.1019	-0.2083	0.1181	0.1201	-0.0528	0.034	0.0889	0.0101	0.2102	23.9629	-115.9033	-24.4704
30	5.7554	-1.6219	0.5655	2.5914	-0.2937	3.0404	-0.0254	-0.156	-0.5834	0.1885	-0.05	0.2817	0.609	-0.0526	0.0754	0.2207	-0.059	0.0188	0.0518	0.0238	0.2332	27.6507	-123.515	-22.5145
31	1.6443	0.6525	0.7596	1.4044	0.0927	2.202	-0.0552	-0.0325	-0.2664	-0.0953	-0.0356	-0.0356	0.1733	0.0636	0.0908	0.1234	-0.0039	0.0025	0.0915	0.0053	0.1659	37.0468	-117.5232	-31.2188
32	0.9971	0.2152	0.0462	1.0391	0.2116	0.4959	0.0192	0.0114	-0.0695	-0.0473	-0.0629	0.0266	0.1019	-0.0205	0.0437	0.1405	-0.0042	-0.0065	0.1522	0.0215	0.1274	39.4412	-106.0182	-32.3906
33	0.9527	-0.2089	0.3534	1.2708	0.5682	1.4486	-0.0737	0.0127	-0.0316	-0.0374	-0.0024	-0.0042	0.0309	0.0299	0.0762	0.1116	-0.0205	-0.0063	0.1592	0.0177	0.1413	33.7129	-102.2224	-33.1738
34	7.2141	-4.2285	-0.7894	9.6899	1.5704	3.1763	-0.1292	-0.4955	0.3653	0.6603	0.0352	-0.8002	0.1687	0.0613	0.0939	0.1274	0.0117	-0.0646	0.2091	0.0262	0.0927	34.4198	-99.1594	-11.9827
35	1.1656	-0.2156	-0.1411	0.5892	0.2886	0.1441	-0.0232	-0.0192	-0.0766	-0.083	-0.0352	0.1522	-0.0402	-0.0108	0.0584	0.1004	-0.0267	-0.0203	0.1951	0.0096	0.2167	23.1047	-99.4933	-24.8049
36	1.3376	-0.1026	-0.1026	5.0364	0.8582	3.9147	0.0648	0.0036	0.1743	-0.3925	-0.0443	-0.2389	-0.2291	0.0282	-0.0205	0.1106	-0.0519	0.1091	0.1406	0.0024	0.1779	59.682	-80.0219	-43.2049
37	3.3109	-0.3496	-1.3791	3.0809	0.6835	1.518	0.1993	0.1227	0.1569	-0.3913	0.0357	-0.7757	-0.2763	0.1337	-0.235	0.1458	-0.0916	0.1177	0.2614	0.0121	0.2548	66.7315	-83.6997	-46.4068
38	1.3461	0.4568	-0.0018	1.2557	0.2069	1.124	0.0118	-0.1106	-0.0243	-0.1738	0.0052	-0.3407	0.0173	0.227	-0.0169	0.1135	-0.0114	0.0482	0.1859	-0.0093	0.1949	61.3344	-93.7592	-37.8409
39	1.9119	0.4894	0.4358	1.5861	0.2762	0.4481	-0.0179	-0.0848	0.0051	-0.2093	0.0017	-0.192	0.0039	0.038	0.0162	0.0924	-0.0088	0.0452	0.184	0.0127	0.0965	49.8245	-95.8942	-36.0309
40	1.008	-0.4217	-0.7288	1.6903	0.3448	0.5311	0.0071	-0.0574	0.0415	-0.1322	0.0483	-0.1357	-0.0162	0.0581	-0.0554	0.1295	-0.0179	0.0072	0.1963	0.0154	0.1708	46.4126	-90.0031	-34.2353
41	8.9511	-5.2049	0.4543	5.7382	1.0404	1.7545	0.3375	0.4717	-0.3743	-0.6396	-0.3011	0.186	-0.2604	-0.0931	-0.0364	0.2451	0.0124	0.0328	0.2234	0.0012	0.0685	41.3639	-88.8905	-55.4011
42	0.7272	-0.389	-0.1205	1.0219	0.5391	1.6491	0.0706	0.0198	0.1509	-0.2467	-0.0255	-0.0835	-0.2267	0.0259	-0.0451	0.2024	-0.0007	0.0258	0.1208	0.01	0.1259	43.5452	-78.4691	-41.7187
43	2.9486	-1.6909	-0.4191	1.3247	0.9206	1.9398	0.1593	-0.0063	0.3759	-0.2303	0.0102	-0.24	-0.1436	0.2822	-0.1695	0.2619	-0.0209	0.0496	0.1448	-0.0136	0.2451	41.7627	-58.9392	-30.8992
44	5.0244	0.4291	-3.0759	2.0235	0.4345	4.1587	0.0478	-0.1678	0.4755	-0.2346	0.0822	-0.2895	-0.6204	0.2211	-0.13	0.292	-0.0184	0.0348	0.0226	0.0015	0.2519	38.6769	-51.0916	-28.4548
45	1.4877	0.5343	-0.6809	1.3375	0.7	2.5936	-0.0215	0.0197	0.3216	-0.2174	-0.0404	0.0886	-0.3019	-0.1123	0.0619	0.2264	0.059	-0.0109	0.0465	0.0124	0.1961	26.816	-57.997	-32.9671
46	1.1214	0.3515	-0.6956	1.1672	-0.3405	1.0019	0.0361	0.0658	0.0857	-0.1442	-0.1153	0.0388	-0.1821	-0.0302	0.0792	0.1916	0.0263	-0.0422	0.0895	-0.0268	0.1452	24.5163	-69.4146	-32.1027
47	1.1889	-0.2213	-0.2263	1.0189	1.1932	1.4066	0.0704	0.0573	0.0621	-0.1354	-0.0781	0.0243	-0.1759	-0.0621	0.0076	0.1822	0.0067	-0.0249	0.1453	0.0026	0.1762	29.7741	-73.3464	-34.3231
48	7.174	-4.7269	2.2421	5.0914	-1.7154	1.1629	-0.2901	-0.6378	0.0448	0.2592	0.4132	0.2413	-0.0681	0.0183	-0.1231	0.146	-0.0012	0.0439	0.2075	-0.031	0.1343	35.6742	-73.7757	-13.3742
49	0.6945	-0.7132	-0.0335	1.3054	0.7371	1.3555	0.022	-0.0771	0.0947	-0.0656	0.0772	-0.0609	-0.175	0.0916	-0.0991	0.1034	-0.0236	0.0186	0.1588	-0.0052	0.1805	42.608	-74.8995	-29.0237
50	1.6956	-0.0047	0.6823	3.2747	2.7991	4.985	0.0997	0.0385	-0.2496	-0.1817	-0.4308	0.5164	-0.1963	-0.3399	0.3311	0.0329	-0.0211	-0.0668	0.2668	-0.1089	0.3934	2.5321	-95.9854	-33.5474
51	7.3919	-1.2862	1.521	4.4809	1.9693	3.5083	-0.1297	0.4249	-0.2569	-0.1433	-0.0728	1.0213	-0.0673	-0.4824	0.2025	0.0262	-0.0173	-0.0602	0.4057	-0.1278	0.4422	-5.5248	-92.2501	-34.6384
52	2.6848	1.107	-0.1488	3.0703	-0.5657	1.4147	0.0198	0.1867	0.0977	-0.0782	-0.1514	0.4891	-0.1918	-0.2103	0.1316	0.0466	0.0181	-0.0711	0.2404	-0.1124	0.2802	2.5097	-81.4532	-29.8294
53	1.6493	0.1291	-0.5702	2.5285	-0.2566	0.28	0.0752	-0.0123	0.0148	-0.0603	-0.1477	0.3125	-0.09	-0.0305	0.0724	0.0965	0.0302	-0.1143	0.1903	-0.0585	0.2122	13.8472	-79.7596	-31.4207
54	1.0941	-0.3707	0.1495	0.9529	0.9502	1.5308	0.0193	0.0078	-0.0382	-0.0851	-0.1254	0.1269	0.0085	-0.0817	0.1061	0.0733	-0.0033	-0.0454	0.1751	-0.0336	0.2094	17.7386	-85.0737	-30.3432
55	14.0119	-9.0758	-6.4232	8.4646	2.4924	4.2295	0.7221	0.9112	0.5125	-0.8308	-0.6514	-0.3046	-0.2715	-0.5131	-0.0707	0.3039	0.0618	-0.1688	0.3225	-0.0166	0.204	16.0459	-89.0129	-51.505
56	1.2106	-0.1538	-0.1088	1.625	0.19	0.8201	0.0001	0.1146	-0.0805	-0.036	-0.0669	0.2049	-0.078	-0.1084	0.0667	0.1037	-0.0109	-0.0567	0.1382	-0.0306	0.1458	18.2651	-97.4372	-36.4819

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 29
2	X-RAY DIFFRACTION	2	A	30 - 61
3	X-RAY DIFFRACTION	3	A	62 - 104
4	X-RAY DIFFRACTION	4	A	105 - 154
5	X-RAY DIFFRACTION	5	A	155 - 193
6	X-RAY DIFFRACTION	6	A	194 - 214
7	X-RAY DIFFRACTION	7	A	215 - 256
8	X-RAY DIFFRACTION	8	B	3 - 29
9	X-RAY DIFFRACTION	9	B	30 - 61
10	X-RAY DIFFRACTION	10	B	62 - 104
11	X-RAY DIFFRACTION	11	B	105 - 154
12	X-RAY DIFFRACTION	12	B	155 - 193
13	X-RAY DIFFRACTION	13	B	194 - 214
14	X-RAY DIFFRACTION	14	B	215 - 256
15	X-RAY DIFFRACTION	15	C	3 - 29
16	X-RAY DIFFRACTION	16	C	30 - 61
17	X-RAY DIFFRACTION	17	C	62 - 104
18	X-RAY DIFFRACTION	18	C	105 - 154
19	X-RAY DIFFRACTION	19	C	155 - 193
20	X-RAY DIFFRACTION	20	C	194 - 214
21	X-RAY DIFFRACTION	21	C	215 - 256
22	X-RAY DIFFRACTION	22	D	3 - 29
23	X-RAY DIFFRACTION	23	D	30 - 61
24	X-RAY DIFFRACTION	24	D	62 - 104
25	X-RAY DIFFRACTION	25	D	105 - 154
26	X-RAY DIFFRACTION	26	D	155 - 193
27	X-RAY DIFFRACTION	27	D	194 - 214
28	X-RAY DIFFRACTION	28	D	215 - 256
29	X-RAY DIFFRACTION	29	E	3 - 29
30	X-RAY DIFFRACTION	30	E	30 - 61
31	X-RAY DIFFRACTION	31	E	62 - 104
32	X-RAY DIFFRACTION	32	E	105 - 154
33	X-RAY DIFFRACTION	33	E	155 - 193
34	X-RAY DIFFRACTION	34	E	194 - 214
35	X-RAY DIFFRACTION	35	E	215 - 256
36	X-RAY DIFFRACTION	36	F	3 - 29
37	X-RAY DIFFRACTION	37	F	30 - 61
38	X-RAY DIFFRACTION	38	F	62 - 104
39	X-RAY DIFFRACTION	39	F	105 - 154
40	X-RAY DIFFRACTION	40	F	155 - 193
41	X-RAY DIFFRACTION	41	F	194 - 214
42	X-RAY DIFFRACTION	42	F	215 - 256
43	X-RAY DIFFRACTION	43	G	3 - 29
44	X-RAY DIFFRACTION	44	G	30 - 61
45	X-RAY DIFFRACTION	45	G	62 - 104
46	X-RAY DIFFRACTION	46	G	105 - 154
47	X-RAY DIFFRACTION	47	G	155 - 193
48	X-RAY DIFFRACTION	48	G	194 - 214
49	X-RAY DIFFRACTION	49	G	215 - 256
50	X-RAY DIFFRACTION	50	H	3 - 29
51	X-RAY DIFFRACTION	51	H	30 - 61
52	X-RAY DIFFRACTION	52	H	62 - 104
53	X-RAY DIFFRACTION	53	H	105 - 154
54	X-RAY DIFFRACTION	54	H	155 - 193
55	X-RAY DIFFRACTION	55	H	194 - 214
56	X-RAY DIFFRACTION	56	H	215 - 256

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