PDB-7fy8: Crystal Structure of human FABP1 in complex with 2-[[4-cyclopropy...

ID or keywords:

Entry

Database: PDB / ID: 7fy8

Title

Crystal Structure of human FABP1 in complex with 2-[[4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

Components

Fatty acid-binding protein, liver

Keywords

LIPID BINDING PROTEIN / FATTY ACID BINDING PROTEIN / CYTOPLASM / LIPID-BINDING / TRANSPORT / PROTEIN BINDING

Function / homology

Function and homology information

response to vitamin B3 / oleic acid binding / apical cortex / positive regulation of fatty acid beta-oxidation / bile acid binding / intestinal absorption / Heme degradation / long-chain fatty acid transmembrane transporter activity / heterocyclic compound binding / Triglyceride catabolism ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.23 Å

Authors

Ehler, A. / Benz, J. / Obst, U. / Richter, H. / Rudolph, M.G.

Funding support

Switzerland, 1items

Citation

Journal: To be published
Title: Crystal Structure of a human FABP1 complex
Authors: Obst, U. / Magnone, C. / Kuhn, B. / Rudolph, M.G.

History

Deposition	Apr 27, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 14, 2023	Provider: repository / Type: Initial release
Revision 1.1	Apr 3, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7fy8.cif.gz	426.7 KB	Display	PDBx/mmCIF format
PDB format	pdb7fy8.ent.gz	355.4 KB	Display	PDB format
PDBx/mmJSON format	7fy8.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7fy8_validation.pdf.gz	3 MB	Display	wwPDB validaton report
Full document	7fy8_full_validation.pdf.gz	3 MB	Display
Data in XML	7fy8_validation.xml.gz	45 KB	Display
Data in CIF	7fy8_validation.cif.gz	59.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fy/7fy8 ftp://data.pdbj.org/pub/pdb/validation_reports/fy/7fy8	HTTPS FTP

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Group deposition

ID	G_1002264 (222 entries) 7fvu 7fvv 7fvw 7fvx 7fvy 7fvz 7fw0 7fw1 7fw2 7fw3
Title	To be published
Type	undefined
Description	A set of fabp crystal structures

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Related structure data

Similar structure data	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	#37 - Jan 2003 Serum Albumin similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (2) #193 - Jan 2016 Siderocalin similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #78 - Jun 2006 Luciferase similarity (1)

Deposited unit

A: Fatty acid-binding protein, liver

B: Fatty acid-binding protein, liver

C: Fatty acid-binding protein, liver

D: Fatty acid-binding protein, liver

E: Fatty acid-binding protein, liver

F: Fatty acid-binding protein, liver

G: Fatty acid-binding protein, liver

H: Fatty acid-binding protein, liver

hetero molecules

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

1

A: Fatty acid-binding protein, liver

hetero molecules

defined by author&software
Evidence: gel filtration, elutes as a monomer
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Fatty acid-binding protein, liver

hetero molecules

defined by author&software
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Fatty acid-binding protein, liver

hetero molecules

defined by author&software
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Fatty acid-binding protein, liver

hetero molecules

defined by author&software
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Fatty acid-binding protein, liver

hetero molecules

defined by author&software
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Fatty acid-binding protein, liver

hetero molecules

defined by author&software
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Fatty acid-binding protein, liver

hetero molecules

defined by author&software
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Fatty acid-binding protein, liver

hetero molecules

defined by author&software
15 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	119.658, 75.081, 110.691
Angle α, β, γ (deg.)	90.000, 94.380, 90.000
Int Tables number	5
Space group name H-M	C121

#1: Protein	Fatty acid-binding protein, liver / Fatty acid-binding protein 1 / Liver-type fatty acid-binding protein / L-FABP Mass: 14508.641 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: FABP1, FABPL / Plasmid: PET15b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P07148
#2: Chemical	ChemComp-VI9 / 2-({(3P)-4-cyclopropyl-5-methyl-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-yl}carbamoyl)cyclopent-1-ene-1-carboxylic acid Mass: 427.398 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₈H₁₆F₃N₃O₄S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-SCN / THIOCYANATE ION Mass: 58.082 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: CNS
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 427 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.14 Å³/Da / Density % sol: 42.41 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 Details: protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

SLS

/ Beamline: X10SA / Wavelength: 0.99988 Å

Detector

Type: PSI PILATUS 6M / Detector: PIXEL / Date: Mar 23, 2012

Radiation

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

Radiation wavelength

Wavelength: 0.99988 Å / Relative weight: 1

Reflection

Resolution: 2.21→42.53 Å / Num. obs: 46522 / % possible obs: 94.9 % / Redundancy: 3.12 % / R_merge(I) obs: 0.061 / Net I/σ(I): 12.57 / Num. measured all: 152972

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. possible	Num. unique obs	Net I/σ(I) obs	% possible all
2.21-2.24	0.44	0.562	1135	433	0.59	38.1
2.24-2.29	1.45	0.55	3097	2567	1.03	82.9
2.29-2.34	3.04	0.507	2765	2615	1.71	94.6
2.34-2.39	3.42	0.454	2566	2494	2.18	97.2
2.39-2.44	3.4	0.398	2402	2336	2.49	97.3
2.44-2.5	3.32	0.361	2569	2490	2.9	96.9
2.5-2.57	3.21	0.322	2729	2629	3.23	96.3
2.57-2.64	3.22	0.265	2449	2377	4.14	97.1
2.64-2.72	3.36	0.232	2518	2463	5.01	97.8
2.72-2.81	3.53	0.188	2448	2396	6.48	97.9
2.81-2.91	3.49	0.151	2423	2374	8.08	98
2.91-3.03	3.4	0.123	2483	2433	10.19	98
3.03-3.17	3.22	0.097	2447	2397	12.35	98
3.17-3.34	3.3	0.076	2458	2406	15.93	97.9
3.34-3.55	3.46	0.057	2419	2369	21.05	97.9
3.55-3.83	3.37	0.05	2417	2364	23.99	97.8
3.83-4.22	3.15	0.043	2422	2341	27.16	96.7
4.22-4.85	3.26	0.035	2454	2374	31.44	96.7
4.85-6.13	3.2	0.034	2400	2327	32.02	97
6.13-42.53	3.18	0.031	2410	2337	34.82	97

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
BUSTER	2.11.2	refinement
PDB_EXTRACT	3.27	data extraction
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: inhouse model

Resolution: 2.23→42.53 Å / Cor.coef. F_o:F_c: 0.9596 / Cor.coef. F_o:F_c free: 0.9343 / SU R Cruickshank DPI: 0.375 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.377 / SU R_free Blow DPI: 0.232 / SU R_free Cruickshank DPI: 0.235

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2427	2348	5.05 %	RANDOM
R_work	0.1963	-	-	-
obs	0.1986	46486	97.11 %	-

Solvent computation

Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso max: 154.66 Å² / B_iso mean: 57.36 Å² / B_iso min: 26.39 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.1465 Å²	0 Å²	-2.9346 Å²
2-	-	-1.8976 Å²	0 Å²
3-	-	-	4.0441 Å²

Refine analyze

Luzzati coordinate error obs: 0.433 Å

Refinement step

Cycle: final / Resolution: 2.23→42.53 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7961	0	256	427	8644
B_iso mean	-	-	67.76	52.06	-
Num. residues	-	-	-	-	1017

Refine LS restraints

Refine-ID	Type	Number	Restraint function	Weight	Dev ideal
X-RAY DIFFRACTION	t_dihedral_angle_d	3096	SINUSOIDAL	2
X-RAY DIFFRACTION	t_trig_c_planes	248	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes	1147	HARMONIC	5
X-RAY DIFFRACTION	t_it	8315	HARMONIC	20
X-RAY DIFFRACTION	t_nbd
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_chiral_improper_torsion	1120	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_sum_occupancies
X-RAY DIFFRACTION	t_utility_distance
X-RAY DIFFRACTION	t_utility_angle
X-RAY DIFFRACTION	t_utility_torsion
X-RAY DIFFRACTION	t_ideal_dist_contact	8960	SEMIHARMONIC	4
X-RAY DIFFRACTION	t_bond_d	8315	HARMONIC	2	0.01
X-RAY DIFFRACTION	t_angle_deg	11160	HARMONIC	2	1.3
X-RAY DIFFRACTION	t_omega_torsion				3.54
X-RAY DIFFRACTION	t_other_torsion				18.44

LS refinement shell

Resolution: 2.23→2.29 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.4508	166	5.53 %
R_work	0.4841	2834	-
all	0.4821	3000	-
obs	-	-	97.11 %

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	3.927	-1.8231	0.6782	3.9867	-0.9759	2.9639	0.0315	0.1141	-0.0036	0.1743	-0.0635	-0.0577	-0.1957	-0.039	0.032	-0.0136	0.0051	0.0424	-0.0777	-0.0416	-0.0574	-6.7986	13.1939	-38.3957
2	2.8199	-1.3105	-1.2611	3.1393	-1.7465	4.0184	-0.1274	-0.3413	0.0877	0.2653	0.277	-0.2832	-0.1767	0.0675	-0.1495	0.0101	-0.0407	-0.0529	-0.0989	-0.0783	-0.0622	-2.2495	14.4794	-31.9006
3	1.5487	-2.0197	1.6003	0	2.0671	5.0908	-0.0088	-0.2164	0.3515	-0.4032	0.2541	-0.3888	-0.5207	0.2024	-0.2453	0.0798	-0.003	0.0984	-0.1298	-0.0388	0.0068	-0.4558	22.7796	-37.3955
4	-0.0304	1.4524	0.0119	1.5126	-2.8002	4.8793	0.0564	-0.0928	0.1246	-0.2838	0.0368	-0.2896	-0.3239	0.0155	-0.0932	0.1205	0.0034	0.0958	-0.0165	0.0354	0.2628	7.6595	20.3992	-41.2962
5	2.3561	-0.9283	-1.4838	2.1216	-0.9472	1.2429	0.1364	0.3607	0.1218	-0.1996	-0.2527	-0.5032	-0.4743	-0.3567	0.1164	0.0388	-0.0902	0.1404	-0.1736	0.0036	0.0109	5.0092	19.7437	-47.8778
6	7.8511	-2.5292	0.7863	3.4364	-0.984	0.3271	0.0212	0.5136	0.1664	-0.4411	-0.0926	-0.3364	-0.1002	0.0536	0.0715	0.048	0.0128	0.0394	-0.0414	-0.0698	-0.0684	-3.899	13.4039	-46.1366
7	5.5879	-1.7223	-0.538	0	0.6634	2.5282	-0.0918	0.1824	-0.2603	-0.3703	0.1332	-0.0732	-0.1095	0.0008	-0.0414	-0.0038	-0.0296	0.0386	-0.0501	-0.0189	0.0475	-8.04	10.1363	-39.4507
8	6.7948	-0.1915	-2.4717	1.8225	-2.7608	6.0731	-0.0522	-0.4166	-0.5698	0.2305	-0.1866	0.0782	-0.0071	0.4969	0.2388	-0.0356	-0.0007	0.0207	-0.1146	-0.0322	0.0307	20.6088	-6.9723	-47.8559
9	8.1525	1.4109	0.2734	2.5666	-0.9301	5.1772	0.304	-0.0914	-0.4722	0.1072	-0.1713	0.2319	-0.4723	0.5388	-0.1326	-0.0665	-0.0566	0.0052	-0.0665	0.0094	-0.1897	22.6397	-1.9471	-51.6523
10	0.4907	0.6923	-2.4456	0	1.617	0.7449	0.1976	-0.5717	-0.1134	0.3258	-0.3963	0.4508	-0.5391	0.484	0.1987	0.087	-0.1576	-0.0183	0.1889	0.0675	-0.1829	29.0729	2.425	-45.1684
11	1.9977	2.375	-0.0811	0.0229	-0.8828	0.4917	0.0131	-0.288	0.1614	0.0059	-0.0986	-0.035	-0.0217	0.0468	0.0855	0.2416	-0.146	0.0752	0.1558	-0.0842	-0.2901	26.365	9.4986	-37.3679
12	8.3496	-1.2314	-2.5131	0.6647	2.7864	2.9592	0.0543	-0.583	0.4692	0.1038	-0.023	-0.1063	-0.3346	0.4847	-0.0313	0.1208	-0.1485	0.0316	-0.0434	-0.0515	-0.13	22.5754	4.6273	-38.139
13	4.4192	2.4759	-2.2411	0	-2.2888	3.142	0.2621	-0.5692	-0.4676	0.3637	-0.3389	0.3371	-0.4943	0.5017	0.0768	-0.0782	-0.0536	0.0379	0.0038	0.0825	-0.0793	19.9064	-3.6834	-38.5858
14	0.1111	-1.7157	-0.7195	8.2144	-0.8495	6.3521	0.059	-0.1534	-0.2517	0.1707	-0.2735	-0.1006	0.2896	0.1254	0.2145	-0.0085	-0.0006	0.0676	-0.2022	0.0741	0.1512	19.4972	-8.9845	-44.7033
15	1.6045	-1.5104	-0.1602	2.5402	-0.3648	2.9658	0.026	0.0215	0.0827	0.3777	-0.3623	-0.3732	-0.2195	0.4468	0.3363	-0.0549	-0.0421	-0.0375	0.0306	0.0567	-0.0498	38.9391	1.2287	-61.0757
16	3.0166	-2.2121	1.0346	1.5538	1.2219	0.1413	-0.0166	-0.0843	0.0791	0.3293	-0.0692	-0.1236	-0.1112	-0.0491	0.0858	0.0935	-0.0143	-0.0492	-0.0795	-0.0215	-0.0129	31.8788	13.6014	-58.5179
17	1.8594	-1.1479	-1.5701	5.7136	2.831	7.7006	-0.0472	0.0063	-0.2174	-0.259	-0.1432	0.0518	-0.0687	0.0509	0.1904	-0.0969	0.0049	0.0442	-0.0274	-0.013	-0.0332	31.0427	-6.7714	-63.6896
18	0.0916	-2.499	-0.2931	4.0919	2.6964	4.8925	0.1062	0.1671	-0.2609	-0.0332	-0.3973	0.4143	0.1017	-0.0847	0.2911	-0.0142	0.0521	0.0201	0.0592	-0.0324	-0.0505	28.4691	-2.4321	-74.6617
19	1.6268	-0.3811	1.731	2.8559	-2.9095	2.3677	-0.029	-0.0621	-0.4826	-0.3725	-0.0855	-0.2576	0.1733	0.3747	0.1145	0.0053	0.0852	0.0358	0.1507	0.039	0.0057	39.9391	-3.6026	-73.1144
20	1.3631	-2.2937	1.1008	0.2557	-1.138	4.1939	0.1172	0.0404	-0.3271	-0.0982	-0.2695	-0.407	0.0988	0.2996	0.1523	-0.061	-0.0051	-0.0011	0.0704	0.0436	-0.0109	42.4773	-0.6399	-64.0505
21	6.2292	-2.9143	-2.4376	1.3042	0.199	1.9624	-0.1261	0.0682	0.3804	0.3323	0.3447	0.1845	-0.3071	0.0562	-0.2185	-0.04	-0.0334	0.0383	-0.0507	-0.0583	-0.1687	-14.1265	27.4205	-19.9198
22	6.2764	2.6971	2.4524	2.1981	2.8965	4.6826	0.1092	-0.2516	0.0745	0.0968	-0.216	-0.1365	0.0836	0.5182	0.1068	-0.1573	-0.1399	0.0135	0.2849	-0.1631	0.0229	8.9101	27.4808	-20.975
23	3.1666	-2.167	-3.2813	2.9274	2.753	7.5345	0.025	0.1981	-0.2936	0.5025	-0.1656	0.3985	0.2721	0.0348	0.1407	-0.1179	-0.015	0.0892	-0.1146	-0.0638	-0.0732	-9.717	21.063	-19.7592
24	0.3824	-3.1192	-1.1685	4.3278	2.68	0.1641	-0.0367	-0.0197	-0.0494	0.5168	0.0833	0.1239	0.0344	0.1862	-0.0466	-0.0713	0.0298	0.0041	-0.0116	-0.0583	-0.077	-4.9867	16.8489	-17.3135
25	1.2203	0.1752	1.2024	2.078	2.7949	3.7449	-0.0159	-0.1652	-0.2192	0.496	0.1452	-0.1289	0.2547	0.5326	-0.1293	0.1197	0.128	-0.0287	0.2474	0.0671	-0.1758	-4.2256	17.8352	-7.7097
26	2.1047	-0.082	-0.5797	3.015	1.0343	8.2387	0.1598	-0.5734	0.1047	0.5412	0.2715	-0.2316	-0.4318	0.4843	-0.4312	-0.0489	-0.043	0.0126	-0.0223	-0.1359	-0.0612	-7.8153	29.1243	-11.0686
27	6.6013	-0.0576	-2.8865	4.535	1.3127	5.8447	0.066	-0.1835	0.4912	-0.1398	0.1994	-0.4833	-0.4038	0.359	-0.2654	0.0195	-0.0683	0.1166	-0.1048	-0.1236	0.028	-5.3506	32.2222	-18.7372
28	3.0792	1.0337	-1.4541	2.7155	2.3408	-0.0911	0.0027	0.389	-0.0797	0.3937	0.0871	0.1302	0.5501	-0.0859	-0.0898	0.1164	-0.1479	0.0117	-0.1697	-0.0361	-0.0757	-13.1956	-18.9448	-19.7298
29	0.2821	2.2851	1.6199	2.4364	0.5	0.9512	-0.0139	0.0372	-0.0173	0.0923	0.1458	-0.0652	0.0345	0.0227	-0.1319	-0.0433	0.0118	-0.0558	-0.0907	-0.0585	0.0268	0.2791	-6.6376	-21.5071
30	4.2117	0.356	-0.1044	0.364	-2.2816	-0.035	-0.0618	0.1098	0.2226	-0.1823	0.2573	-0.1644	0.2197	0.3581	-0.1955	-0.0031	0.0002	0.0634	-0.0622	-0.0919	-0.0198	4.1072	-9.8112	-28.5036
31	0.7715	-2.8348	2.8945	4.708	-1.0794	0.4987	-0.0801	-0.2716	-0.1622	0.5236	0.0629	-0.056	0.5303	-0.0913	0.0172	0.2971	-0.0809	0.0198	-0.2636	0.0135	-0.2171	-8.7738	-22.9368	-20.1193
32	0.6449	2.7881	-2.2968	5.3014	-0.0946	-0.3383	-0.0609	0.1604	-0.349	0.5581	0.0923	-0.1604	0.455	0.1639	-0.0314	0.2268	0.0455	-0.037	-0.304	0.0196	-0.1957	-2.5085	-25.364	-18.0054
33	1.1513	1.2894	2.0884	0.8776	-2.8202	0.3663	-0.0071	-0.0626	-0.1826	0.291	0.1805	-0.0895	0.2577	0.14	-0.1734	0.3254	0.1541	-0.135	-0.2143	-0.0701	0.0816	4.8634	-23.1575	-12.7256
34	1.6649	-2.4684	1.5813	0.0004	-3.108	2.4344	0.0254	-0.1753	-0.1245	0.3714	0.0387	-0.3474	0.1345	-0.1812	-0.0641	0.311	0.1326	-0.1083	-0.2207	-0.068	-0.279	1.0361	-22.4048	-6.6898
35	4.0631	2.8832	2.2438	7.9836	0.1986	2.1604	0.0684	-0.4688	-0.2512	0.5535	0.1234	-0.2571	0.5659	0.001	-0.1918	0.1375	0.0184	0.0247	-0.0753	-0.0567	-0.1401	-7.1782	-15.9698	-10.1065
36	3.9902	-1.3146	0.7024	0.001	1.2471	2.7614	-0.2095	-0.3542	-0.0136	0.2873	0.0875	-0.0679	0.5131	-0.218	0.122	0.0636	-0.0396	0.0194	-0.0298	-0.0387	-0.0378	-10.022	-12.5803	-17.4539
37	8.2197	-0.5656	-0.901	1.1859	-0.0083	3.1746	-0.1169	-0.0675	0.5299	-0.1194	0.0142	0.1398	-0.1273	-0.1255	0.1027	-0.012	0.0523	-0.0025	-0.0077	-0.0109	-0.0287	17.6243	4.1047	-5.1207
38	6.3497	-0.6783	-0.9477	2.3468	-0.3992	2.4602	-0.0303	-0.5105	-0.196	0.1901	0.0889	0.3456	-0.0026	-0.2407	-0.0586	-0.0645	0.0498	0.0864	0.0458	0.0127	-0.1208	18.9434	-0.7831	-0.9204
39	1.0187	0.2177	0.8862	0	0.9098	4.751	0.0327	0.1252	-0.435	-0.141	0.0917	0.1045	0.2858	0.1765	-0.1243	-0.058	0.0999	0.0577	0.0952	0.0084	-0.1422	26.0075	-5.6354	-6.1315
40	0.995	-2.683	2.1889	3.2038	2.7134	1.1895	0.0053	0.1164	-0.3211	-0.2661	0.0847	0.2034	0.2217	0.0227	-0.0899	0.1222	0.0464	0.0965	-0.0802	-0.0403	0.1805	20.8057	-12.3774	-9.86
41	-0.4243	0.8577	2.7663	2.8315	0.7608	0.4274	-0.0292	0.3973	-0.2415	-0.0356	-0.1002	0.2652	-0.0644	0.1868	0.1295	0.02	0.1024	0.0035	-0.1274	-0.0598	-0.03	21.3366	-11.3253	-15.4955
42	2.9402	-0.6211	2.4233	3.5733	1.312	2.7611	0.167	0.4327	-0.0799	-0.4744	-0.3331	0.3644	-0.1779	0.5335	0.1661	0.0423	0.0756	-0.0409	0.0508	-0.0119	-0.1226	19.15	-1.3267	-16.8571
43	-0.0766	-1.6798	1.9511	2.6766	1.2561	4.4076	0.0508	0.5237	0.4217	-0.5046	-0.2386	-0.3975	-0.5283	0.2225	0.1878	-0.0412	0.0367	0.0086	-0.0168	0.0647	0.0361	17.6326	5.3924	-9.9681
44	2.9542	-0.6567	-0.173	2.1552	-1.8885	2.6258	-0.1626	0.3353	-0.0925	-0.0653	-0.0808	-0.2883	0.3922	0.5715	0.2434	-0.0739	0.1477	0.0505	0.1873	0.0616	-0.1664	33.8705	-2.5859	11.4122
45	2.0069	-0.1134	-0.31	6.7275	-0.1264	1.89	-0.098	0.2954	-0.2039	-0.4751	-0.0953	-0.2318	0.4388	0.5672	0.1933	-0.0153	0.1114	0.0269	0.0678	0.026	-0.1395	27.9439	-4.6335	8.9785
46	-0.3732	2.4608	2.35	2.5008	3.023	2.2596	-0.1034	-0.0752	0.3857	0.0455	0.0271	0.0352	0.2685	-0.1133	0.0763	0.0252	0.0768	-0.0155	0.027	0.0091	-0.0821	23.284	3.6428	13.4765
47	6.2314	2.8619	0.8736	4.5279	-0.1694	4.1728	-0.0583	-0.1647	0.3886	-0.1172	0.0148	0.1994	0.1484	-0.0992	0.0435	-0.0268	0.0954	0.001	0.0026	0.0044	-0.138	21.1212	0.5239	22.6847
48	6.3162	1.8528	-1.4519	6.0754	-2.4694	5.582	-0.0349	0.4806	0.5106	0.3271	-0.0727	-0.5162	-0.221	0.5827	0.1077	-0.1239	0.0861	-0.0363	0.1627	0.0615	-0.0741	33.9806	1.1397	20.8432
49	4.9264	0.5134	-0.0211	0.0042	2.4783	7.7789	-0.0692	0.2491	0.0033	0.292	0.1911	-0.1969	0.3352	0.3925	-0.1219	-0.2247	0.1472	0.0279	0.219	0.0681	-0.1855	36.9038	-2.5199	13.1865
50	-0.4276	-2.3223	2.7105	0.9552	-1.3724	2.1108	-0.0352	0.1529	-0.2652	0.2758	-0.0773	0.1627	0.2232	0.0522	0.1125	0.0478	-0.0312	-0.0005	-0.2683	0.0476	0.2812	-10.7923	-30.4777	-35.4334
51	0.0879	-0.7582	-0.602	0.2621	-0.6577	0.7448	-0.0006	-0.0682	0.0287	-0.0386	-0.0511	-0.051	0.0808	0.0002	0.0517	-0.1804	0.157	-0.1691	-0.0921	-0.0599	0.2274	7.2083	-34.513	-35.5852
52	2.9359	-2.7446	0.0686	0.5693	-0.9061	0.2335	-0.012	-0.0459	-0.0212	0.0057	0.0229	0.0013	-0.0114	0.032	-0.011	-0.0102	0.1335	-0.1698	0.0195	-0.0937	0.198	9.7849	-29.06	-29.5278
53	4.8545	1.2904	-2.442	2.436	1.3228	4.6138	-0.0208	-0.0016	-0.1869	0.1741	-0.1507	0.1152	0.1552	-0.1382	0.1715	-0.0204	-0.0396	-0.064	-0.2908	-0.0511	0.0047	-9.0001	-24.9292	-36.0797
54	3.3546	-2.8995	-2.6253	2.4408	1.184	5.3453	0.0428	-0.1308	-0.0861	0.0735	-0.0138	-0.035	0.1692	0.359	-0.029	0.0517	-0.0075	-0.0537	-0.1386	-0.0116	0.0992	-5.1606	-19.9912	-39.2926
55	5.8923	-2.4863	-1.8641	1.1504	-1.8951	3.7731	0.0477	-0.0409	0.0281	-0.1462	0.0564	-0.1891	-0.0545	0.1373	-0.1041	-0.1962	0.0599	-0.0623	0.3035	-0.0722	-0.188	1.5082	-19.0347	-45.6645
56	2.1328	0.0205	-2.6205	0.1078	0.266	-0.2631	0.0157	0.0438	0.0462	-0.1035	-0.0835	-0.0844	-0.0074	0.1787	0.0678	-0.1737	0.1616	-0.1489	0.1794	-0.1199	-0.2319	-1.0467	-20.9176	-50.4561
57	0.8485	-0.0871	-2.8029	8.3027	2.3648	7.3185	-0.0259	0.446	0.0438	-0.2168	-0.0632	0.1609	0.4083	0.3795	0.0891	-0.0491	0.0043	-0.1785	-0.2567	-0.1521	0.2717	-5.0558	-30.1175	-48.2824
58	1.4835	3.1084	2.2179	8.1796	-2.5038	5.2504	0.1052	0.2255	-0.2792	0.1295	0.0782	0.358	0.5621	0.4688	-0.1833	0.0263	0.0213	-0.1625	-0.3026	-0.1113	0.279	-5.6868	-34.32	-39.4268

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	{ A\|-1 - A\|21 }	A	-1 - 0
2	X-RAY DIFFRACTION	2	{ A\|22 - A\|46 }	A	22 - 0
3	X-RAY DIFFRACTION	3	{ A\|47 - A\|64 }	A	47 - 0
4	X-RAY DIFFRACTION	4	{ A\|65 - A\|77 }	A	65 - 0
5	X-RAY DIFFRACTION	5	{ A\|78 - A\|86 }	A	78 - 0
6	X-RAY DIFFRACTION	6	{ A\|87 - A\|115 }	A	87 - 115
7	X-RAY DIFFRACTION	7	{ A\|116 - A\|127 }	A	116 - 127
8	X-RAY DIFFRACTION	8	{ B\|2 - B\|21 }	B	2 - 0
9	X-RAY DIFFRACTION	9	{ B\|22 - B\|46 }	B	22 - 0
10	X-RAY DIFFRACTION	10	{ B\|47 - B\|64 }	B	47 - 0
11	X-RAY DIFFRACTION	11	{ B\|65 - B\|72 }	B	65 - 0
12	X-RAY DIFFRACTION	12	{ B\|73 - B\|89 }	B	73 - 0
13	X-RAY DIFFRACTION	13	{ B\|90 - B\|115 }	B	90 - 115
14	X-RAY DIFFRACTION	14	{ B\|116 - B\|127 }	B	116 - 127
15	X-RAY DIFFRACTION	15	{ C\|2 - C\|21 }	C	2 - 0
16	X-RAY DIFFRACTION	16	{ C\|22 - C\|33 }	C	22 - 0
17	X-RAY DIFFRACTION	17	{ C\|34 - C\|64 }	C	34 - 0
18	X-RAY DIFFRACTION	18	{ C\|65 - C\|85 }	C	65 - 0
19	X-RAY DIFFRACTION	19	{ C\|86 - C\|105 }	C	86 - 105
20	X-RAY DIFFRACTION	20	{ C\|106 - C\|127 }	C	106 - 127
21	X-RAY DIFFRACTION	21	{ D\|-2 - D\|13 }	D	-2 - 0
22	X-RAY DIFFRACTION	22	{ D\|14 - D\|32 }	D	14 - 0
23	X-RAY DIFFRACTION	23	{ D\|33 - D\|54 }	D	33 - 0
24	X-RAY DIFFRACTION	24	{ D\|55 - D\|64 }	D	55 - 0
25	X-RAY DIFFRACTION	25	{ D\|65 - D\|86 }	D	65 - 0
26	X-RAY DIFFRACTION	26	{ D\|87 - D\|115 }	D	87 - 115
27	X-RAY DIFFRACTION	27	{ D\|116 - D\|127 }	D	116 - 127
28	X-RAY DIFFRACTION	28	{ E\|2 - E\|13 }	E	2 - 0
29	X-RAY DIFFRACTION	29	{ E\|14 - E\|21 }	E	14 - 0
30	X-RAY DIFFRACTION	30	{ E\|22 - E\|32 }	E	22 - 0
31	X-RAY DIFFRACTION	31	{ E\|33 - E\|46 }	E	33 - 0
32	X-RAY DIFFRACTION	32	{ E\|47 - E\|64 }	E	47 - 0
33	X-RAY DIFFRACTION	33	{ E\|65 - E\|77 }	E	65 - 0
34	X-RAY DIFFRACTION	34	{ E\|78 - E\|86 }	E	78 - 0
35	X-RAY DIFFRACTION	35	{ E\|87 - E\|115 }	E	87 - 115
36	X-RAY DIFFRACTION	36	{ E\|116 - E\|127 }	E	116 - 127
37	X-RAY DIFFRACTION	37	{ F\|2 - F\|21 }	F	2 - 0
38	X-RAY DIFFRACTION	38	{ F\|22 - F\|46 }	F	22 - 0
39	X-RAY DIFFRACTION	39	{ F\|47 - F\|64 }	F	47 - 0
40	X-RAY DIFFRACTION	40	{ F\|65 - F\|77 }	F	65 - 0
41	X-RAY DIFFRACTION	41	{ F\|78 - F\|85 }	F	78 - 0
42	X-RAY DIFFRACTION	42	{ F\|86 - F\|105 }	F	86 - 105
43	X-RAY DIFFRACTION	43	{ F\|106 - F\|127 }	F	106 - 127
44	X-RAY DIFFRACTION	44	{ G\|1 - G\|21 }	G	1 - 0
45	X-RAY DIFFRACTION	45	{ G\|22 - G\|46 }	G	22 - 0
46	X-RAY DIFFRACTION	46	{ G\|47 - G\|64 }	G	47 - 0
47	X-RAY DIFFRACTION	47	{ G\|65 - G\|85 }	G	65 - 0
48	X-RAY DIFFRACTION	48	{ G\|86 - G\|115 }	G	86 - 115
49	X-RAY DIFFRACTION	49	{ G\|116 - G\|127 }	G	116 - 127
50	X-RAY DIFFRACTION	50	{ H\|2 - H\|13 }	H	2 - 0
51	X-RAY DIFFRACTION	51	{ H\|14 - H\|21 }	H	14 - 0
52	X-RAY DIFFRACTION	52	{ H\|22 - H\|32 }	H	22 - 0
53	X-RAY DIFFRACTION	53	{ H\|33 - H\|46 }	H	33 - 0
54	X-RAY DIFFRACTION	54	{ H\|47 - H\|64 }	H	47 - 0
55	X-RAY DIFFRACTION	55	{ H\|65 - H\|77 }	H	65 - 0
56	X-RAY DIFFRACTION	56	{ H\|78 - H\|85 }	H	78 - 0
57	X-RAY DIFFRACTION	57	{ H\|86 - H\|105 }	H	86 - 105
58	X-RAY DIFFRACTION	58	{ H\|106 - H\|127 }	H	106 - 127

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