PDB-4aln: Crystal structure of S. aureus FabI (P32)

ID or keywords:

Entry

Database: PDB / ID: 4aln

Title

Crystal structure of S. aureus FabI (P32)

Components

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

Keywords

OXIDOREDUCTASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY / FATTY ACID BIOSYNTHESIS / LIPID SYNTHESIS

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 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.05 Å

Authors

Schiebel, J. / Kisker, C.

Citation

Journal: Structure / Year: 2012
Title: Staphylococcus Aureus Fabi: Inhibition, Substrate Recognition and Potential Implications for in Vivo Essentiality
Authors: Schiebel, J. / Chang, A. / Lu, H. / Baxter, M.V. / Tonge, P.J. / Kisker, C.

History

Deposition	Mar 4, 2012	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 9, 2012	Provider: repository / Type: Initial release
Revision 1.1	May 23, 2012	Group: Other
Revision 1.2	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / 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 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4aln.cif.gz	991.8 KB	Display	PDBx/mmCIF format
PDB format	pdb4aln.ent.gz	833 KB	Display	PDB format
PDBx/mmJSON format	4aln.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4aln_validation.pdf.gz	553.7 KB	Display	wwPDB validaton report
Full document	4aln_full_validation.pdf.gz	617.6 KB	Display
Data in XML	4aln_validation.xml.gz	94.5 KB	Display
Data in CIF	4aln_validation.cif.gz	127.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/al/4aln ftp://data.pdbj.org/pub/pdb/validation_reports/al/4aln	HTTPS FTP

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Related structure data

Related structure data	4aliC 4aljC 4alkC 4allSC 4almC C: citing same article (ref.) S: Starting model for refinement
Similar structure data	1qot-d 3nyw-d 3h7a-d 5zmd-2 1ksx-1 3p94-d 7b06-d 4u2a-1 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

4allSC

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) #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]

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

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

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

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

374 kDa, 12 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]

defined by author&software
125 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]

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

3

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

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

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

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

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

Unit cell

Length a, b, c (Å)	123.780, 123.780, 190.110
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	145
Space group name H-M	P3₂

#1: Protein	ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENR / ENOYL-ACP REDUCTASE Mass: 31144.240 Da / Num. of mol.: 12 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) STAPHYLOCOCCUS AUREUS (bacteria) / Strain: N315 / Plasmid: PETM-11 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0H3JLH9*PLUS, EC: 1.3.1.10
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 250 / Source method: isolated from a natural source / Formula: H₂O
Compound details	ENGINEERED RESIDUE IN CHAIN A, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN B, LEU 2 TO VAL ENGINEERED ...ENGINEERED RESIDUE IN CHAIN A, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN B, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN C, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN D, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN E, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN F, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN G, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN H, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN I, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN J, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN K, LEU 2 TO VAL ENGINEERED RESIDUE IN CHAIN L, LEU 2 TO VAL

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.99 Å³/Da / Density % sol: 58.59 % / Description: NONE
Crystal grow	Details: 0.61 M NH4H2PO4, 9% T-BUTANOL, 0.01 M EDTA PH 7.0

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID29 / Wavelength: 0.919

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 5, 2010

Radiation

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

Radiation wavelength

Wavelength: 0.919 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.674
1	1	K, H, -L	2	0.326

Reflection

Resolution: 3.05→50 Å / Num. obs: 61623 / % possible obs: 99.3 % / Observed criterion σ(I): -3 / Redundancy: 2.6 % / R_merge(I) obs: 0.12 / Net I/σ(I): 6.76

Reflection shell

Resolution: 3.05→3.2 Å / Redundancy: 2.6 % / R_merge(I) obs: 0.5 / Mean I/σ(I) obs: 2.12 / % possible all: 99.7

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALL

4all

Resolution: 3.05→44.28 Å / Cor.coef. F_o:F_c: 0.926 / Cor.coef. F_o:F_c free: 0.9 / SU B: 32.195 / SU ML: 0.275 / Cross valid method: THROUGHOUT / ESU R Free: 0.095 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24554	3064	5 %	RANDOM
R_work	0.20292	-	-	-
obs	0.20509	58556	99.06 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 67.113 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	18.01 Å²	0 Å²	0 Å²
2-	-	18.01 Å²	0 Å²
3-	-	-	-36.01 Å²

Refinement step

Cycle: LAST / Resolution: 3.05→44.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19811	0	0	250	20061

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	20036
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.482	1.969	27002
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.908	5	2521
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.466	25.499	911
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.079	15	3648
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.015	15	93
X-RAY DIFFRACTION	r_chiral_restr	0.09	0.2	3160
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	14731
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	1.39	1.5	12646
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.575	2	20261
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.767	3	7390
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	6.595	4.5	6741
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: 3.048→3.127 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.394	168	-
R_work	0.266	4271	-
obs	-	-	96.67 %

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	2.2525	0.4126	0.0604	2.0502	-1.1126	3.779	-0.0925	-0.2166	0.1982	0.1062	0.1191	-0.1632	-0.6888	-0.1662	-0.0266	0.4497	0.0737	0.0155	0.3527	-0.0512	0.1508	44.6385	-10.3813	18.9036
2	4.6219	-1.7852	0.2358	-0.1743	-0.3287	1.5475	-0.3193	-0.0115	-0.1588	-0.0112	0.0957	-0.1134	-0.0476	-0.1122	0.2236	0.3	-0.0255	-0.0106	0.272	0.0011	0.2323	53.0018	-24.1944	18.815
3	0.1472	-1.0493	0.4642	0.6396	-0.1512	1.6898	0.0833	-0.0129	0.1537	-0.0233	-0.0427	-0.2067	0.0747	0.1553	-0.0406	0.3575	-0.0295	-0.0158	0.3094	-0.0026	0.2291	54.3301	-25.0313	10.3122
4	1.3174	0.5801	-0.8575	2.1383	-1.0619	1.4805	-0.0674	0.0662	0.2014	-0.1427	0.0591	-0.2283	-0.2084	0.2001	0.0083	0.3753	-0.03	-0.0012	0.3913	-0.0747	0.2276	53.9559	-15.2414	-0.7984
5	2.0011	-0.2367	1.0082	2.8357	-0.2259	4.0494	0.1175	-0.1093	0.1835	0.2471	0.1435	-0.127	0.1791	0.1233	-0.261	0.2806	0.0226	0.008	0.2136	-0.0223	0.0969	77.1543	-52.2412	17.5571
6	1.5058	1.087	0.0505	2.8713	1.3062	2.8592	0.0466	0.1217	0.2356	0.1124	-0.0378	-0.016	0.2385	0.1143	-0.0088	0.2261	0.0025	-0.0235	0.2691	-0.0059	0.0995	79.6057	-46.7596	22.6294
7	-0.4937	-1.3193	0.5463	1.0385	0.5988	1.4205	-0.0172	-0.0235	0.145	-0.0351	0.038	-0.0543	0.1282	-0.089	-0.0208	0.3066	-0.0423	-0.0073	0.3243	-0.0202	0.2373	71.0062	-35.2136	18.0649
8	1.13	-0.3887	-0.419	0.9992	0.0373	1.4598	-0.062	-0.2177	-0.0978	-0.1996	-0.0028	0.0456	0.1105	-0.0148	0.0648	0.3055	-0.0234	-0.0033	0.3367	0.0247	0.1808	68.3782	-36.8976	9.6827
9	0.2607	0.6354	0.2801	2.3283	0.0241	1.9573	-0.1395	-0.0938	0.0732	-0.0982	-0.0441	0.3865	0.1979	-0.2814	0.1836	0.3341	0.0064	0.014	0.3451	-0.0039	0.2199	63.7159	-50.0443	2.9626
10	2.1519	-0.2461	1.3984	7.3701	-4.8236	7.495	0.2969	0.1938	-0.2919	0.1651	0.0034	-0.4075	0.2605	0.6972	-0.3003	0.3369	0.1133	0.048	0.4254	-0.0506	0.1286	80.3554	-50.5678	-16.8031
11	1.5197	-0.6898	1.2134	-0.0261	-0.4664	3.632	0.1618	0.1433	0.1873	-0.0868	-0.0067	-0.0555	0.1913	0.5302	-0.1551	0.4029	0.1053	0.0393	0.4174	-0.0454	0.1781	75.5173	-51.9865	-26.1509
12	0.5707	-1.934	0.5627	3.6408	-1.2424	2.3217	0.1622	-0.0145	0.0305	0.085	-0.1048	0.3655	0.1258	0.2369	-0.0574	0.3667	-0.006	0.0267	0.345	-0.0054	0.2348	62.844	-43.2727	-20.3442
13	2.2848	-2.5047	0.8379	-2.3622	1.4755	2.7273	-0.1215	-0.0174	0.1223	0.1101	0.0984	-0.2072	0.1434	-0.1299	0.0231	0.3213	-0.0192	0.0149	0.3289	0.0153	0.1621	63.6968	-41.641	-12.5091
14	0.8465	-0.2167	0.289	3.5451	0.8805	1.5117	0.0555	-0.1885	0.1508	-0.0799	-0.1187	-0.3281	-0.1587	0.3223	0.0632	0.3026	-0.0018	-0.0069	0.4122	0.0005	0.1502	76.3469	-36.0797	-5.8147
15	4.6449	-0.6531	0.9934	-0.6031	-0.4499	2.6425	-0.0645	-0.0087	-0.063	0.0816	0.0764	0.0583	0.1231	-0.153	-0.012	0.2984	0.011	0.0407	0.26	-0.0275	0.1402	33.472	-20.8779	-15.6519
16	3.3852	-0.6242	-1.4751	-0.0056	0.281	2.3202	0.0291	0.2556	-0.0963	-0.1588	-0.1454	-0.0012	0.0135	-0.3127	0.1163	0.2825	0.0605	-0.0112	0.2986	0.0163	0.135	35.267	-21.6118	-25.4695
17	1.6303	-3.5467	-0.049	4.2726	-0.1718	-0.0675	-0.0352	0.0236	-0.0708	0.1198	0.085	-0.0384	0.0594	-0.0101	-0.0498	0.2955	0.0222	0.0234	0.3109	-0.0048	0.2045	49.8843	-27.0155	-21.7652
18	1.8119	0.3704	-1.0615	-2.2399	1.0347	1.7645	-0.0625	-0.1098	-0.006	0.2112	0.1118	0.0488	0.2848	0.0234	-0.0493	0.3185	-0.002	-0.0074	0.3217	0.0526	0.1896	52.5727	-27.5743	-13.547
19	2.0198	-0.8512	1.3318	0.0266	0.4086	4.1774	0.1	-0.1914	-0.226	-0.2604	-0.1906	0.1971	0.1317	0.0134	0.0905	0.3674	0.0548	-0.0038	0.306	0.0093	0.2073	42.4105	-22.8982	-4.7099
20	4.2493	2.6921	0.676	1.2697	0.5202	1.593	0.0899	0.0832	0.0362	-0.1689	0.0093	0.1411	-0.531	-0.1604	-0.0992	0.5269	0.109	0.0051	0.4044	0.0091	0.2367	-13.8903	29.5483	-9.7878
21	2.0695	-2.9151	-0.1368	2.3683	-0.8473	4.7502	-0.1584	0.3528	0.2343	-0.3572	-0.1441	0.2885	-1.4988	-0.5847	0.3025	0.8343	0.2319	-0.1851	0.4513	0.0571	0.3826	-18.0628	31.2348	-18.3972
22	3.2609	0.5365	-0.9146	0.6736	0.8054	-0.5862	0.1408	0.1731	0.1637	-0.1948	0.1964	-0.1167	-0.141	0.1132	-0.3371	0.5657	-0.0032	0.0228	0.2975	0.0511	0.1505	-7.0503	25.1456	-22.8457
23	0.3121	1.1135	0.381	6.1719	0.6341	1.3162	0.0429	-0.18	-0.0357	-0.0952	-0.0051	-0.1355	-0.145	-0.1423	-0.0378	0.4224	-0.0093	0.0247	0.3879	-0.0354	0.1044	-5.3743	13.9392	-17.6249
24	-1.7425	-0.4707	1.4181	3.7629	2.0794	2.1771	0.0753	0.0169	0.0153	0.2039	-0.0544	0.0658	-0.1023	-0.1308	-0.0209	0.3791	-0.0107	0.0231	0.3464	-0.0261	0.195	-2.0315	12.7405	-9.7274
25	1.6447	0.4553	-0.9311	0.6998	0.4938	2.1489	-0.1857	-0.079	-0.18	-0.1733	0.0095	0.1841	0.0633	-0.2707	0.1762	0.3703	0.0038	-0.0064	0.3698	0.0093	0.2939	-14.0042	16.7034	2.2301
26	4.4696	-1.6419	0.2798	1.1332	-0.0343	4.9967	0.3118	-0.0586	0.183	0.3035	0.0073	0.3393	0.1159	-0.0681	-0.3191	0.2606	0.0285	0.0319	0.225	-0.0499	0.1184	7.1208	-20.4983	-13.2824
27	1.8386	-0.706	-1.2268	3.3464	-3.5473	11.9451	0.0735	0.4589	-0.1405	-0.1271	-0.2758	0.0326	0.4976	0.3981	0.2023	0.1785	0.0818	-0.0213	0.2982	-0.0937	0.2183	8.3399	-23.8622	-20.0472
28	2.8599	-0.2827	0.6528	4.2601	-1.2112	4.3466	0.0611	0.0923	-0.1775	0.2294	-0.0386	0.0886	-0.2209	-0.1366	-0.0225	0.2041	-0.0167	-0.0319	0.279	0.0263	0.1017	-4.1452	-18.2612	-21.7195
29	0.0679	1.2708	-0.6009	5.0023	-0.9889	2.6923	0.0932	0.0034	-0.0166	0.1269	-0.1748	-0.0277	-0.2149	0.1189	0.0816	0.2769	-0.0172	-0.0432	0.3646	0.0089	0.2364	-4.5461	-7.2947	-16.6132
30	0.9208	-0.5393	-1.4676	1.4226	-2.2519	3.712	-0.0139	0.0745	0.1132	0.0607	-0.0158	-0.1265	-0.0167	0.0663	0.0297	0.3818	-0.0146	0.0224	0.3837	-0.0524	0.1647	-2.4375	-3.9846	-9.009
31	5.3018	3.6134	0.5185	1.8772	-1.3312	2.7731	-0.055	-0.1212	-0.0917	0.1714	-0.0623	0.0782	-0.1851	0.0411	0.1173	0.3837	0.075	-0.0001	0.3014	0.001	0.1241	5.8666	-11.9729	-1.3993
32	2.6247	-0.7873	-1.891	4.902	0.0396	1.0602	0.0894	-0.0594	-0.3585	0.3274	0.0431	0.0618	0.7145	-0.0998	-0.1325	0.5775	-0.0021	-0.1149	0.3821	0.0263	0.212	3.1476	-23.3813	16.6006
33	2.2625	1.4214	0.8318	2.5867	0.2315	2.5651	0.2289	-0.0511	-0.3847	0.3631	-0.0729	0.258	0.5126	-0.1162	-0.156	0.5079	0.0857	-0.0277	0.4146	0.0028	0.1939	7.2073	-19.734	26.7446
34	1.6615	-1.3573	0.2134	2.8816	0.7997	0.1693	-0.0527	0.4007	-0.2192	0.0555	-0.0485	0.2579	0.0366	0.1812	0.1012	0.382	0.024	-0.0226	0.3995	0.0151	0.1897	7.4285	-5.268	21.3825
35	-5.5872	0.409	-0.5237	0.4884	-0.0137	3.3962	0.2752	0.2698	0.1076	-0.063	-0.2345	-0.1752	0.0364	-0.3666	-0.0407	0.3849	0.0217	-0.006	0.4222	-0.0252	0.2426	8.0434	-3.7624	12.9969
36	-0.3072	-0.2781	0.1648	1.4553	0.0552	1.8928	-0.0414	-0.0417	-0.2007	0.2328	-0.0058	0.2166	-0.0365	-0.4495	0.0472	0.4217	-0.0066	0.0046	0.4619	0.0213	0.1926	-6.7047	-12.7072	7.1898
37	4.8541	-2.0442	0.7628	3.0615	-1.4796	3.0734	0.1797	0.1743	-0.1246	0.0905	-0.0805	-0.0361	-0.2188	0.0242	-0.0992	0.3564	0.0022	0.0285	0.204	-0.0248	0.1141	2.0322	32.0638	17.0899
38	3.9044	1.5192	-1.2886	2.3856	-1.4372	2.9703	0.0968	-0.1016	-0.0842	0.3035	-0.156	-0.0174	-0.376	0.0869	0.0592	0.3641	0.0264	-0.0447	0.1775	-0.0182	0.0838	1.5713	30.0414	26.7934
39	2.5365	-3.9564	0.9727	4.8593	-1.4668	3.0696	0.1259	-0.0609	-0.1666	-0.1873	0.0315	0.0424	0.0297	0.2284	-0.1574	0.3552	-0.0436	-0.0054	0.2629	-0.0003	0.2438	-0.2251	14.6375	22.6178
40	-0.2621	-0.0416	-0.3544	2.268	0.7376	0.2327	0.2105	0.1171	-0.2776	-0.2563	-0.2058	-0.2413	-0.1232	0.1383	-0.0047	0.4271	0.0193	0.0018	0.4997	-0.0259	0.2057	-0.9264	12.4942	14.3366
41	1.9428	0.7287	-0.5258	2.1103	-0.6575	2.3302	-0.1795	0.3432	-0.1784	-0.4025	-0.0051	-0.3221	0.1153	0.302	0.1845	0.4612	-0.0398	0.0449	0.4412	-0.0219	0.2665	5.9458	20.9372	2.9191
42	-0.7483	1.2909	0.9742	4.9755	-1.0112	4.1708	0.058	0.2595	0.1702	0.5304	0.1027	-0.4298	-0.3525	0.7287	-0.1607	0.5947	-0.1236	0.0279	0.7112	-0.0011	0.4441	28.3421	-56.2916	16.5908
43	-0.1299	-0.3304	-0.6471	0.2087	0.9787	2.3116	0.1126	-0.2329	-0.0712	-0.0389	-0.0537	-0.21	-0.2089	0.2953	-0.0589	0.7674	-0.1437	-0.0645	0.6902	0.0441	0.4733	25.8244	-57.5085	28.0907
44	0.9323	1.377	-0.442	2.4814	-0.6264	0.5369	0.1766	-0.2931	-0.0562	0.0862	-0.1604	-0.1748	-0.2735	0.0541	-0.0162	0.5913	-0.0358	0.017	0.5253	-0.0301	0.4252	11.259	-62.742	24.4004
45	1.7574	1.2288	-0.4324	2.7451	0.0281	-0.2582	0.2476	0.0603	-0.2465	0.0013	-0.2418	0.0675	-0.1223	0.0062	-0.0058	0.6142	-0.0103	-0.0358	0.419	-0.0082	0.4665	8.3455	-62.8749	16.3172
46	-0.2065	0.8551	-0.7082	-0.3789	-1.159	0.5971	0.0858	0.1448	0.1106	0.1004	-0.2105	-0.094	0.0894	-0.0609	0.1247	0.4957	-0.0429	-0.0414	0.5584	-0.0314	0.4555	20.7583	-67.2042	4.6122
47	3.1455	-0.1117	0.2892	3.1111	4.1871	7.2412	0.2494	-0.244	0.1819	-0.1697	0.3299	0.0552	0.1676	-0.424	-0.5794	0.4527	-0.0839	-0.0394	0.4894	0.1469	0.3771	-19.7086	-85.9581	19.3607
48	5.4066	-1.1863	-0.2744	4.3378	0.3392	1.2785	0.0654	-0.293	-0.0532	0.1524	0.1215	0.3858	0.0548	-0.4124	-0.1868	0.5579	-0.1003	-0.0175	0.5203	0.0541	0.3958	-15.3056	-87.3226	28.9742
49	2.301	2.6909	0.8678	1.4411	1.2606	0.6014	0.1882	-0.0199	0.1235	0.0367	-0.1056	-0.0823	-0.0521	0.0431	-0.0826	0.579	-0.0121	-0.0627	0.4796	0.0401	0.3811	-1.7563	-80.9142	23.3919
50	-0.8431	0.5107	0.0482	-3.8552	0.5473	4.1017	-0.0648	0.0754	-0.015	-0.0873	0.0063	0.0813	-0.1037	0.1355	0.0584	0.5357	0.0028	-0.0374	0.459	-0.0354	0.4438	-0.8072	-80.1942	14.6488
51	2.1401	-1.2237	1.2402	-0.6416	0.7472	2.7017	0.0943	0.0165	-0.0137	-0.0367	-0.0728	0.0701	-0.3355	-0.1954	-0.0215	0.5698	-0.007	0.0822	0.566	0.0082	0.4632	-15.0988	-72.5496	7.8199
52	0.8797	-1.4041	-0.0809	-0.7582	-0.3556	3.3992	0.115	0.2422	-0.2818	-0.1875	0.0104	0.1365	0.4642	-0.211	-0.1254	0.7001	-0.0986	-0.0902	0.7348	-0.0643	0.5303	-16.5339	-89.1871	-16.7581
53	-0.523	-0.6577	-1.6808	4.7852	-1.5577	2.1015	-0.0742	0.0188	-0.1101	-0.229	0.221	-0.0064	0.2836	-0.1537	-0.1468	0.3609	-0.101	-0.0853	0.7653	0.0743	0.3428	-19.6625	-77.1609	-19.6174
54	1.0549	1.1063	1.3062	-0.0441	0.6879	0.2831	-0.0499	-0.0671	-0.0619	-0.1683	0.1426	-0.1023	0.1595	-0.2346	-0.0927	0.5713	-0.0305	-0.0136	0.7093	0.0623	0.4692	-8.7646	-72.6538	-15.1457
55	4.8033	-1.3171	-2.6592	0.9429	1.0714	1.6021	0.1824	-0.0095	0.2256	0.09	-0.036	-0.0947	-0.1597	-0.0984	-0.1464	0.4047	-0.0034	0.012	0.5142	-0.0031	0.3844	-7.0195	-71.2511	-7.3359
56	-0.4848	-0.8344	0.7177	1.4377	-1.4665	1.1387	-0.0769	0.1063	0.1657	0.0301	-0.0695	-0.1917	0.3216	0.0912	0.1464	0.5777	0.0155	-0.0134	0.6291	-0.0581	0.4655	-2.6149	-86.4884	-0.1941
57	7.6152	-5.0877	2.3998	4.1567	2.0155	4.2166	0.1635	-0.1225	-0.0151	-0.0024	0.0423	-0.1117	-0.1871	-0.2096	-0.2058	0.5925	-0.0553	0.0418	0.4467	0.1011	0.3479	18.3695	-46.0179	-8.7724
58	3.7167	0.3564	7.0608	2.2444	2.6139	7.2013	0.221	0.2784	0.3929	-0.2365	-0.4409	0.0348	-0.1202	0.3272	0.2198	0.557	-0.1083	0.1126	0.5613	0.0327	0.4725	17.9582	-41.8686	-17.5651
59	2.2637	-0.5877	-0.2754	0.7347	-1.0438	3.0949	-0.279	0.3351	0.0442	-0.2149	-0.0558	0.1932	0.007	0.1362	0.3348	0.4703	-0.048	-0.0327	0.4776	-0.0507	0.4233	18.3237	-54.5551	-21.5284
60	2.3785	-1.0336	-0.3018	1.0776	-1.5456	0.9002	-0.1351	-0.3907	-0.0531	-0.1537	0.1007	-0.0205	0.1087	-0.1226	0.0344	0.456	-0.0215	0.0355	0.4196	-0.115	0.3333	9.7591	-61.8469	-16.3784
61	-1.5599	1.6128	-0.2342	2.4889	-0.4958	-0.1069	-0.0685	-0.0389	-0.1944	-0.0922	0.1718	0.07	-0.1032	-0.1022	-0.1032	0.392	0.04	-0.0113	0.4519	-0.0251	0.4491	11.5956	-65.2133	-8.314
62	0.5593	-0.4353	-0.1669	2.7247	-1.3486	2.1848	-0.3198	-0.2298	0.034	0.4127	0.3164	0.0775	-0.1792	-0.272	0.0034	0.5035	-0.0278	0.0533	0.4791	-0.0008	0.4212	14.4303	-54.8086	0.6971

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 98
2	X-RAY DIFFRACTION	2	A	107 - 147
3	X-RAY DIFFRACTION	3	A	154 - 194
4	X-RAY DIFFRACTION	4	A	205 - 255
5	X-RAY DIFFRACTION	5	B	3 - 46
6	X-RAY DIFFRACTION	6	B	47 - 96
7	X-RAY DIFFRACTION	7	B	109 - 146
8	X-RAY DIFFRACTION	8	B	158 - 194
9	X-RAY DIFFRACTION	9	B	205 - 255
10	X-RAY DIFFRACTION	10	C	3 - 39
11	X-RAY DIFFRACTION	11	C	40 - 94
12	X-RAY DIFFRACTION	12	C	107 - 148
13	X-RAY DIFFRACTION	13	C	157 - 194
14	X-RAY DIFFRACTION	14	C	203 - 255
15	X-RAY DIFFRACTION	15	D	3 - 40
16	X-RAY DIFFRACTION	16	D	41 - 94
17	X-RAY DIFFRACTION	17	D	109 - 146
18	X-RAY DIFFRACTION	18	D	156 - 190
19	X-RAY DIFFRACTION	19	D	222 - 251
20	X-RAY DIFFRACTION	20	E	3 - 30
21	X-RAY DIFFRACTION	21	E	31 - 61
22	X-RAY DIFFRACTION	22	E	62 - 94
23	X-RAY DIFFRACTION	23	E	107 - 147
24	X-RAY DIFFRACTION	24	E	157 - 190
25	X-RAY DIFFRACTION	25	E	203 - 256
26	X-RAY DIFFRACTION	26	F	3 - 25
27	X-RAY DIFFRACTION	27	F	26 - 61
28	X-RAY DIFFRACTION	28	F	62 - 94
29	X-RAY DIFFRACTION	29	F	109 - 147
30	X-RAY DIFFRACTION	30	F	154 - 191
31	X-RAY DIFFRACTION	31	F	222 - 255
32	X-RAY DIFFRACTION	32	G	3 - 32
33	X-RAY DIFFRACTION	33	G	33 - 97
34	X-RAY DIFFRACTION	34	G	109 - 148
35	X-RAY DIFFRACTION	35	G	159 - 189
36	X-RAY DIFFRACTION	36	G	203 - 255
37	X-RAY DIFFRACTION	37	H	3 - 40
38	X-RAY DIFFRACTION	38	H	41 - 94
39	X-RAY DIFFRACTION	39	H	108 - 147
40	X-RAY DIFFRACTION	40	H	156 - 193
41	X-RAY DIFFRACTION	41	H	206 - 255
42	X-RAY DIFFRACTION	42	I	3 - 34
43	X-RAY DIFFRACTION	43	I	35 - 94
44	X-RAY DIFFRACTION	44	I	109 - 146
45	X-RAY DIFFRACTION	45	I	157 - 189
46	X-RAY DIFFRACTION	46	I	205 - 255
47	X-RAY DIFFRACTION	47	J	3 - 39
48	X-RAY DIFFRACTION	48	J	40 - 93
49	X-RAY DIFFRACTION	49	J	109 - 146
50	X-RAY DIFFRACTION	50	J	159 - 190
51	X-RAY DIFFRACTION	51	J	205 - 253
52	X-RAY DIFFRACTION	52	K	3 - 68
53	X-RAY DIFFRACTION	53	K	69 - 94
54	X-RAY DIFFRACTION	54	K	109 - 148
55	X-RAY DIFFRACTION	55	K	157 - 190
56	X-RAY DIFFRACTION	56	K	204 - 255
57	X-RAY DIFFRACTION	57	L	3 - 30
58	X-RAY DIFFRACTION	58	L	31 - 61
59	X-RAY DIFFRACTION	59	L	62 - 94
60	X-RAY DIFFRACTION	60	L	108 - 146
61	X-RAY DIFFRACTION	61	L	159 - 189
62	X-RAY DIFFRACTION	62	L	222 - 252

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