PDB-4d43: Crystal structure of S. aureus FabI in complex with NADP and 2-(2...

ID or keywords:

Entry

Database: PDB / ID: 4d43

Title

Crystal structure of S. aureus FabI in complex with NADP and 2-(2- chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol

Components

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

Keywords

OXIDOREDUCTASE / 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

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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Download

PDBx/mmCIF format	4d43.cif.gz	847 KB	Display	PDBx/mmCIF format
PDB format	pdb4d43.ent.gz	710.2 KB	Display	PDB format
PDBx/mmJSON format	4d43.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4d43_validation.pdf.gz	3.3 MB	Display	wwPDB validaton report
Full document	4d43_full_validation.pdf.gz	3.3 MB	Display
Data in XML	4d43_validation.xml.gz	97.7 KB	Display
Data in CIF	4d43_validation.cif.gz	134.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d4/4d43 ftp://data.pdbj.org/pub/pdb/validation_reports/d4/4d43	HTTPS FTP

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Related structure data

Related structure data	4d41C 4d42C 4d44C 4d45C 4d46C 4alkS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4d41-1 4bnl-2 4bnn-1 4bnn-2 4alk-1 4bng-1 6yur-2 4ali-2 5i7v-1 4ali-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
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

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

1

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

2

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

Unit cell

Length a, b, c (Å)	89.180, 94.880, 94.900
Angle α, β, γ (deg.)	98.45, 111.49, 97.30
Int Tables number	1
Space group name H-M	P1

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Protein , 1 types, 8 molecules ABCDEFGH

#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) Strain: N315 / Plasmid: PETM-11 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q7A6D8, UniProt: A0A0J9X1Y0*PLUS, EC: 1.3.1.10

#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)
Strain: N315 / Plasmid: PETM-11 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q7A6D8, UniProt: A0A0J9X1Y0*PLUS, EC: 1.3.1.10

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Non-polymers , 5 types, 1581 molecules

#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-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL Mass: 118.174 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#4: 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
#5: Chemical	ChemComp-9W7 / 2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol Mass: 311.693 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₄H₁₁ClFNO₄
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1550 / 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: 2.91 Å³/Da / Density % sol: 57.79 % / 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: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Sep 22, 2011
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→40.68 Å / Num. obs: 148864 / % possible obs: 97.5 % / Observed criterion σ(I): 6 / Redundancy: 2.2 % / R_merge(I) obs: 0.11 / Net I/σ(I): 6
Reflection shell	Resolution: 2.15→2.27 Å / Redundancy: 2.2 % / R_merge(I) obs: 0.42 / Mean I/σ(I) obs: 2.1 / % possible all: 96.7

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
iMOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4ALK

4alk

Resolution: 2.15→40.68 Å / Cor.coef. F_o:F_c: 0.951 / Cor.coef. F_o:F_c free: 0.908 / SU B: 10.352 / SU ML: 0.129 / Cross valid method: THROUGHOUT / ESU R: 0.196 / ESU R Free: 0.183 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23031	7495	5 %	RANDOM
R_work	0.17041	-	-	-
obs	0.17342	141365	97.48 %	-

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: 23.295 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.92 Å²	0.02 Å²	0.78 Å²
2-	-	-0.69 Å²	-0.8 Å²
3-	-	-	0.11 Å²

Refinement step

Cycle: LAST / Resolution: 2.15→40.68 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15640	0	684	1550	17874

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	17078
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.742	1.999	23144
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.016	5	2118
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.69	24.766	768
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.463	15	2985
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.144	15	109
X-RAY DIFFRACTION	r_chiral_restr	0.094	0.2	2579
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.02	13241
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	1.376	1.5	10364
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	2.119	2	16576
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	3.893	3	6714
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	5.784	4.5	6547
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	0.299	548	-
R_work	0.22	10373	-
obs	-	-	96.5 %

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	3.6469	1.2281	-1.2707	3.9493	-0.5935	1.6257	-0.0383	-0.3057	-0.2067	0.0619	0.0015	-0.1672	0.1924	0.2862	0.0368	0.1058	0.0486	-0.0269	0.1501	0.07	0.0697	12.7755	32.3347	19.9549
2	5.6219	1.4257	-0.0789	2.3481	-0.2314	2.3428	0.0354	-0.5258	-0.3526	0.2511	-0.0849	0.013	0.2791	0.296	0.0495	0.1703	0.0522	-0.0028	0.1677	0.0882	0.0738	9.2796	28.6757	26.9238
3	1.8994	0.1199	0.7172	0.7983	0.0846	1.0404	-0.0151	-0.2742	-0.0407	0.2445	-0.0003	0.0386	0.099	-0.0305	0.0154	0.1544	0.0027	0.0144	0.1391	0.0411	0.0968	-0.6581	38.4665	22.5061
4	1.4014	0.1985	0.228	0.3811	0.1371	0.7234	-0.0644	-0.1208	-0.0047	0.0946	0.0431	0.0413	-0.0189	0.009	0.0213	0.105	-0.007	0.0131	0.0698	0.0206	0.1031	-3.0258	41.9252	11.6565
5	0.9818	-0.4427	-0.246	0.5892	-0.2461	0.4018	-0.0227	-0.0607	0	0.0142	0.0315	-0.0029	-0.0026	0.0423	-0.0088	0.0931	-0.0051	0.0055	0.0923	0.0039	0.0718	2.9126	43.8551	8.1155
6	2.1863	0.1304	-1.9303	0.9669	1.046	9.1479	-0.3889	0.5024	-0.6096	0.116	0.0738	-0.0417	1.1132	-0.8794	0.3151	0.2327	-0.0903	0.0642	0.2052	-0.0685	0.3366	2.1585	23.3096	0.6217
7	1.4412	-0.3052	-0.0519	0.7439	0.4669	0.7109	-0.048	-0.0995	-0.1091	0.0087	0.0352	-0.0697	0.0465	0.1561	0.0128	0.0731	-0.0108	-0.0043	0.1083	0.0286	0.0996	13.6576	35.7367	3.885
8	1.7091	-0.0143	-0.3797	0.8739	-0.237	0.1528	0.0099	0.3194	0.0527	0.0844	0.0354	0.1021	-0.0424	-0.0992	-0.0453	0.1575	0.071	-0.0269	0.2038	0.0053	0.1306	-23.3917	57.9293	-11.9023
9	1.4094	-0.6976	0.1592	1.6863	0.1563	3.6831	0.0922	0.1208	0.1687	-0.0558	-0.0934	0.1466	-0.203	-0.5066	0.0011	0.0718	0.1062	-0.0171	0.1889	0.0232	0.1859	-30.2103	60.4871	-7.528
10	2.471	0.1095	1.3088	0.5281	0.239	2.2462	-0.0408	-0.0133	-0.0054	0.0709	0.0143	0.1908	-0.0194	-0.2318	0.0265	0.0646	0.0392	0.0214	0.125	0.0028	0.1194	-24.4258	49.8304	0.9366
11	0.6653	-0.0584	-0.0556	0.5146	0.1974	1.273	0.0138	0.0244	-0.0093	0.0904	0.0128	0.0957	-0.0077	-0.1006	-0.0266	0.0659	0.0021	0.0083	0.0794	0.0017	0.1028	-13.1352	47.6831	2.6195
12	0.8678	-0.818	-0.3194	0.8117	0.0987	1.1901	0.0359	0.0519	0.0092	-0.0322	-0.0331	0.006	-0.0454	-0.1285	-0.0029	0.0536	-0.0077	-0.0045	0.0769	0.0169	0.1105	-9.4937	47.2187	-3.2734
13	10.2641	1.3412	-4.6047	1.8622	-1.02	3.5535	0.3073	-0.6176	0.5179	0.3934	-0.0505	-0.0336	-0.5493	0.3374	-0.2568	0.1793	0.0057	-0.0225	0.1028	-0.0618	0.139	-4.4215	68.4585	-0.1793
14	0.3219	-0.169	-0.5091	0.7881	0.3173	0.8193	0.0778	0.0734	0.0396	-0.0989	-0.0438	-0.0102	-0.138	-0.0898	-0.034	0.1262	0.0104	-0.0139	0.1321	0.0315	0.1245	-6.9163	57.1141	-13.0513
15	1.6251	0.4317	-0.212	2.2107	0.611	0.3392	0.0148	0.2701	-0.0783	-0.2087	-0.01	0.1411	-0.0721	-0.1348	-0.0048	0.1237	0.0555	-0.0421	0.237	-0.0016	0.0673	-6.3593	50.9741	-34.2186
16	4.4075	-1.8313	-0.5941	1.9969	1.0217	1.1894	0.1416	0.2879	0.0461	-0.4399	-0.1432	0.043	-0.1221	-0.2355	0.0016	0.1772	0.0265	-0.0238	0.2411	0.0426	0.0178	-1.8327	49.699	-42.7296
17	1.5137	-0.7353	0.5844	0.5628	-0.1153	1.2658	0.0634	0.2686	0.106	-0.1943	-0.0024	-0.026	-0.118	0.0802	-0.061	0.1896	-0.0272	0.0137	0.2616	0.0407	0.0792	10.0081	52.4773	-34.7016
18	1.6722	-0.7327	0.1881	0.4723	-0.2057	0.9615	0.0567	0.1171	0.1222	-0.1016	0.0117	-0.0824	-0.1149	0.0575	-0.0684	0.1286	-0.0268	0.0163	0.1482	-0.0079	0.0702	12.0161	49.9919	-24.0477
19	1.4809	0.0619	-0.1708	0.0604	0.2386	1.1899	0.0077	0.0774	0.1234	-0.0553	0.0302	0.0059	-0.14	0.0786	-0.0379	0.1296	-0.0295	-0.0129	0.1091	0.0223	0.0682	6.9422	51.2708	-19.4721
20	3.1336	1.4859	-1.4387	1.3164	-1.7583	6.1061	-0.5273	0.2768	-0.9065	-0.1615	0.0099	-0.4818	0.8118	-0.0624	0.5174	0.3187	-0.0086	0.0947	0.204	-0.0862	0.3504	1.0687	30.1083	-23.6976
21	1.1749	0.3732	-0.4607	1.4149	0.4714	1.0669	0.044	0.1637	-0.0541	0.0496	0.0007	0.1766	-0.021	-0.0737	-0.0447	0.0705	-0.0015	-0.0061	0.1339	-0.0175	0.0919	-6.1617	45.2773	-19.4567
22	1.7441	0.2962	-1.1324	1.5827	-0.7655	1.6174	-0.0318	-0.2318	-0.0391	0.167	0.1237	-0.1505	-0.0496	0.3653	-0.0919	0.054	-0.0161	-0.0525	0.232	-0.0144	0.1309	34.1934	45.1838	2.1662
23	2.2421	-0.7595	0.9519	2.043	1.3656	5.8012	-0.0143	-0.1603	0.255	-0.0325	0.1672	-0.2717	-0.1387	0.8343	-0.1528	0.0079	-0.0251	-0.0224	0.3055	-0.0671	0.2213	42.1314	47.1701	-1.2728
24	2.6762	-0.4957	1.4736	1.541	-1.2927	1.8117	0.0046	0.2026	0.1497	-0.0058	-0.0419	-0.2253	0.0056	0.3187	0.0374	0.0693	-0.0211	0.0128	0.2471	-0.0748	0.1828	34.1651	44.5821	-12.8098
25	1.8231	-0.5043	0.0991	0.4036	-0.6487	1.5451	0.0616	0.1038	-0.0381	-0.0276	-0.0327	0.0104	-0.0163	0.1444	-0.0289	0.1017	-0.065	0.0157	0.1796	-0.0446	0.109	22.6298	46.5898	-13.9617
26	0.8122	0.4582	-0.2818	1.3264	0.2491	1.4283	-0.0305	0.0721	0.0182	-0.0103	0.0709	-0.0131	-0.0147	0.0706	-0.0404	0.04	-0.0234	0.0036	0.1161	-0.0098	0.0997	18.7922	44.6855	-8.9928
27	8.346	-2.6618	-4.0283	2.6638	-0.5141	6.6943	0.3763	0.2902	1.0767	-0.0408	0.0897	-0.2655	-0.64	-0.0687	-0.466	0.1841	-0.0798	0.0243	0.1383	-0.0087	0.2548	20.6291	64.5491	-0.8623
28	1.2055	-0.2714	-0.0311	1.9061	-0.1439	0.6991	-0.016	-0.1318	0.0375	0.1106	0.0716	-0.1043	-0.0883	0.1787	-0.0556	0.0805	-0.0154	-0.0097	0.1365	-0.0073	0.0648	18.394	48.0117	4.3603
29	2.3009	1.1167	-1.5614	2.8914	-0.6807	3.7656	-0.0238	0.1125	-0.0059	-0.3507	-0.0371	0.4035	-0.2064	-0.0762	0.061	0.1493	0.0162	-0.0889	0.0668	0.0123	0.1519	2.4771	35.9016	-77.7654
30	3.6789	1.5379	0.8338	2.9127	0.287	2.1717	-0.0765	0.2472	0.2829	-0.3837	-0.0254	0.4067	-0.2242	0.0264	0.1019	0.2301	0.0238	-0.0864	0.0687	0.0358	0.1246	3.2149	44.3214	-79.0592
31	2.2901	0.1887	0.9739	0.6969	-0.3312	0.7783	-0.0649	-0.0025	0.1955	-0.0447	0.0098	0.1266	-0.1505	-0.0411	0.0551	0.2212	0.0074	-0.0123	0.1004	-0.008	0.1603	7.9085	42.9328	-65.4751
32	0.8754	-0.2419	0.5024	1.0595	0.0852	0.5831	-0.0535	-0.0588	-0.0429	0.0125	-0.0071	0.0691	-0.08	-0.0741	0.0606	0.1437	-0.0246	0.0408	0.0867	0.0174	0.0824	13.6143	33.761	-60.9525
33	0.7478	0.6617	0.2285	1.2808	-0.1485	0.9551	0.0221	-0.0252	0.0815	-0.0017	-0.0074	0.0481	-0.0429	-0.0503	-0.0148	0.1041	0.0048	0.0079	0.0658	0.0172	0.0664	10.2687	27.5197	-62.1753
34	4.0655	-2.637	-0.1083	8.7433	3.0931	1.8678	0.1306	0.4135	0.2869	-0.2158	0.0874	-1.184	-0.1297	0.2438	-0.218	0.1945	-0.047	0.0637	0.2029	0.0329	0.2722	24.5868	26.8336	-79.022
35	1.5608	0.5423	0.2707	0.8331	-0.368	0.5923	-0.0161	0.0367	0.0295	-0.1225	0.0086	0.1078	-0.05	0.006	0.0076	0.1289	-0.025	-0.0195	0.1033	-0.0082	0.1175	8.5184	21.1382	-74.7349
36	1.8893	0.6117	-1.4392	3.6698	0.931	2.6943	-0.1338	-0.031	-0.167	0.3235	0.1708	-0.1958	0.2261	0.0601	-0.037	0.1885	0.056	-0.0536	0.1528	-0.0161	0.0525	32.5897	19.0949	-36.0882
37	2.8666	-1.8674	-0.1096	3.764	-0.144	1.3613	-0.046	-0.2409	0.1328	0.5052	0.0531	-0.323	-0.0335	0.2206	-0.0072	0.2114	0.03	-0.1045	0.1966	-0.0357	0.0579	34.4887	25.557	-30.5089
38	3.0916	-1.4399	0.0604	1.2194	-0.0846	1.3428	-0.1915	-0.1569	0.0708	0.2667	0.1297	-0.1626	-0.0683	0.095	0.0617	0.1799	-0.0091	-0.0318	0.1002	-0.0365	0.0642	30.5662	32.5808	-42.5343
39	1.0104	-0.2016	0.2744	1.3019	-0.1259	0.5855	0.0539	-0.0478	0.0321	0.0706	-0.0099	-0.0735	-0.0645	0.0416	-0.044	0.1358	-0.0129	0.0091	0.1076	-0.0039	0.0354	23.0051	29.1046	-50.4808
40	0.2931	-0.4094	0.1618	1.2378	0.5044	1.3868	0.0218	-0.0393	-0.0299	0.0749	0.0135	-0.0205	-0.0176	0.0959	-0.0353	0.119	-0.0367	0.0012	0.0893	0.0178	0.0539	23.8697	22.6696	-52.5312
41	6.8708	5.271	3.0734	8.5551	3.0996	1.5287	-0.0399	-0.3443	0.2672	0.6391	-0.1164	1.0194	0.1171	-0.1222	0.1563	0.2683	0.0189	0.0995	0.2562	0.0131	0.2974	8.8307	17.7938	-37.4723
42	0.4381	0.3761	-0.0373	0.9276	0.1556	0.7514	0.0252	-0.1467	-0.0925	0.2163	0.0134	0.0118	0.1622	0.014	-0.0386	0.1714	0.0212	0.0089	0.1058	0.0293	0.0799	22.4391	10.4349	-44.9073
43	2.1	0.2739	-0.5424	0.3686	0.0308	0.18	-0.0259	-0.0857	-0.2067	0.1888	0.0403	-0.1686	0.0817	0.0599	-0.0144	0.206	0.0816	-0.071	0.1487	0.0028	0.2023	35.5925	-6.4324	-50.0628
44	2.6275	-0.1885	0.1561	1.7747	1.7432	3.3192	-0.0853	-0.0058	-0.1361	0.2508	0.1877	-0.2022	0.5408	0.36	-0.1024	0.1772	0.084	-0.0921	0.063	0.0012	0.221	37.8607	-14.9762	-53.4334
45	1.3796	-0.4503	1.1211	0.3149	-0.1688	1.5575	0.0747	-0.0653	-0.2802	0.0721	0.0457	0.0199	0.1519	0.0529	-0.1204	0.2338	0.043	-0.0299	0.066	0.0087	0.2208	23.9021	-14.5576	-57.274
46	0.8256	0.0022	0.4731	0.7887	-0.1592	1.0118	-0.0019	0.0007	-0.1979	0.1249	-0.0151	0.0168	0.1634	0.0441	0.017	0.1329	0.0172	0.0173	0.0572	-0.0032	0.1533	18.2075	-5.5708	-61.1534
47	0.8075	-0.2726	0.0427	0.7816	0.6116	0.5836	-0.0135	-0.0642	-0.0839	0.1283	0.0255	0.025	0.1436	0.0195	-0.012	0.128	0.001	0.0101	0.0932	0.0296	0.1363	18.9609	0.2913	-57.6626
48	2.0245	-0.3222	-1.2825	5.307	-1.8217	1.7055	-0.1406	0.3123	-0.1582	-0.8224	0.0239	-0.2992	0.2698	-0.0705	0.1167	0.3989	-0.1264	0.0936	0.3925	-0.1548	0.2096	34.9195	4.7541	-72.0809
49	0.9954	-0.416	-0.4084	1.1114	0.9638	0.8403	-0.0011	-0.0006	0.0097	0.0711	0.1072	-0.1192	0.0523	0.1063	-0.1061	0.12	0.008	-0.016	0.132	-0.0116	0.1183	30.8212	7.8829	-55.556
50	1.4641	-0.0402	-1.0849	2.2736	0.1221	2.5609	-0.0108	0.1589	-0.1183	-0.2205	-0.0807	0.3106	-0.0023	-0.2542	0.0915	0.0461	-0.0276	-0.0599	0.1446	-0.0263	0.2088	-9.773	7.6334	-76.9701
51	1.6291	1.2323	0.0898	6.0958	-0.7948	2.8324	-0.0153	0.0775	0.0622	-0.3562	-0.0893	0.4687	0.2248	-0.4295	0.1046	0.056	-0.0454	-0.0491	0.1599	-0.0773	0.2184	-14.1553	0.4023	-80.1221
52	1.9126	-0.0804	0.9709	1.8134	-1.2552	2.4084	0.0413	0.0809	-0.3067	-0.085	0.0139	0.1748	0.154	-0.1305	-0.0552	0.0935	-0.0477	-0.0022	0.0785	-0.0533	0.1919	-1.1608	-4.8669	-77.5301
53	0.694	0.0607	0.7047	1.4163	-0.0008	1.0258	0.0486	0.0889	-0.1845	-0.0515	-0.0123	0.1643	0.0739	0.059	-0.0363	0.0908	-0.0226	0.0192	0.0817	-0.0252	0.1819	6.7912	-1.3111	-69.5129
54	0.833	-0.319	-0.3341	1.6091	0.5281	0.4148	0.0015	-0.0207	-0.0692	0.0575	-0.0188	0.0071	0.0212	-0.0638	0.0173	0.0763	-0.0301	-0.0015	0.0969	-0.0112	0.1219	7.6996	5.3438	-69.4704
55	2.9641	-0.7392	-0.747	0.973	2.4429	6.7735	0.1716	-0.2874	-0.4091	0.2944	-0.174	0.1046	0.7595	-0.6475	0.0024	0.3601	-0.1095	0.0923	0.2417	0.0436	0.2782	-7.296	6.5612	-53.7531
56	0.8071	0.1495	0.0107	1.2408	-0.3571	0.6407	-0.0005	-0.0408	0.028	-0.068	0.0153	0.2385	0.0774	-0.1053	-0.0148	0.0798	-0.0131	0.0073	0.0908	-0.004	0.1762	-0.3441	16.1115	-67.0923

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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