PDB-3mdt: Voriconazole complex of Cytochrome P450 46A1

ID or keywords:

Entry

Database: PDB / ID: 3mdt

Title

Voriconazole complex of Cytochrome P450 46A1

Components

Cholesterol 24-hydroxylase

Keywords

OXIDOREDUCTASE / CYP46A1 / P450 46A1 / P450 / VORICONAZOLE / MONOOXYGENASE / METABOLIC ENZYME / HEME / Cholesterol metabolism / Endoplasmic reticulum / Iron / Lipid metabolism / Membrane / Metal-binding / Microsome / NADP / Steroid metabolism / Transmembrane

Function / homology

Function and homology information

cholesterol 24-hydroxylase / cholesterol 24-hydroxylase activity / protein localization to membrane raft / testosterone 16-beta-hydroxylase activity / Synthesis of bile acids and bile salts via 24-hydroxycholesterol / progesterone metabolic process / sterol metabolic process / bile acid biosynthetic process / regulation of long-term synaptic potentiation / steroid hydroxylase activity ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.3 Å

Authors

Mast, N. / Charvet, C. / Pikuleva, I. / Stout, C.D.

Citation

Journal: J.Biol.Chem. / Year: 2010
Title: Structural basis of drug binding to CYP46A1, an enzyme that controls cholesterol turnover in the brain.
Authors: Mast, N. / Charvet, C. / Pikuleva, I.A. / Stout, C.D.

History

Deposition	Mar 30, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 28, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Sep 10, 2014	Group: Non-polymer description
Revision 1.3	Sep 6, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _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	3mdt.cif.gz	195.7 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3mdt_validation.pdf.gz	1.8 MB	Display	wwPDB validaton report
Full document	3mdt_full_validation.pdf.gz	1.8 MB	Display
Data in XML	3mdt_validation.xml.gz	38.6 KB	Display
Data in CIF	3mdt_validation.cif.gz	53 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/md/3mdt ftp://data.pdbj.org/pub/pdb/validation_reports/md/3mdt	HTTPS FTP

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Related structure data

Related structure data	3mdmC 3mdrC 3mdvC 2q9fS 2q9g S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3mdv-2 3mdr-1 4l77-1 3mdv-1 4bz8-1 4fia-d 4enh-d 5fyf-2 5mnv-6 4fb2-3 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	#92 - Aug 2007 Anabolic Steroids similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (2) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1)

Deposited unit

A: Cholesterol 24-hydroxylase

B: Cholesterol 24-hydroxylase

hetero molecules

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

1

A: Cholesterol 24-hydroxylase

hetero molecules

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

2

B: Cholesterol 24-hydroxylase

hetero molecules

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

Unit cell

Length a, b, c (Å)	121.600, 121.600, 143.830
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	80
Space group name H-M	I4₁

#1: Protein	Cholesterol 24-hydroxylase / CH24H / Cytochrome P450 46A1 Mass: 52125.086 Da / Num. of mol.: 2 / Fragment: UNP residues 51-500 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: CYP46A1, CYP46 / Plasmid: PUC18 / Production host: Escherichia coli (E. coli) / Strain (production host): DH5ALPHA / References: UniProt: Q9Y6A2, EC: 1.14.13.98
#2: Chemical	ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME Mass: 616.487 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄
#3: Chemical	ChemComp-VOR / Voriconazole / (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol Mass: 349.310 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₆H₁₄F₃N₅O / Comment: medication, antifungal*YM
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 378 / 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: 2.59 Å³/Da / Density % sol: 52.46 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 5.8 Details: 8% PEG 8000, 20% glycerol, 50 mM KPi, 0.03% undecylmaltoside, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

SSRL

/ Beamline: BL7-1 / Wavelength: 0.979 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 31, 2009 / Details: Rh coated flat mirror

Radiation

Monochromator: side scattering I-beam bent single crystal, asymmetric cut 4.9650 deg
Protocol: SINGLE WAVELENGTH / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.979 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.5
1	1	-H, K, -L	2	0.5

Reflection

Resolution: 2.3→92.86 Å / Num. all: 45803 / Num. obs: 45803 / % possible obs: 99 % / Observed criterion σ(F): 0 / Redundancy: 3.6 % / B_iso Wilson estimate: 48.6 Å² / R_merge(I) obs: 0.065 / R_sym value: 0.065 / Net I/σ(I): 5

Reflection shell

Resolution: 2.3→2.42 Å / Redundancy: 3.5 % / R_merge(I) obs: 0.392 / Mean I/σ(I) obs: 1.9 / Num. unique all: 6719 / R_sym value: 0.392 / % possible all: 99

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Processing

Software

Name	Version	Classification
SCALA	3.3.15	data scaling
REFMAC	5.5.0072	refinement
PDB_EXTRACT	3.1	data extraction
Blu-Ice		data collection
MOSFLM		data reduction
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2Q9F

2q9f

Resolution: 2.3→92.86 Å / Cor.coef. F_o:F_c: 0.889 / Cor.coef. F_o:F_c free: 0.84 / Occupancy max: 1 / Occupancy min: 1 / SU B: 16.563 / SU ML: 0.197 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.082 / ESU R Free: 0.059 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES: RESIDUAL ONLY TWO TWIN DOMAINS: H,K,L TWIN FRACTION 0.500 -H,K,-L TWIN FRACTION 0.500 20 TLS GROUPS REFINED PER CHAIN

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.287	2325	5.1 %	RANDOM
R_work	0.229	-	-	-
all	0.232	45787	-	-
obs	0.232	43462	98.86 %	-

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 max: 50.84 Å² / B_iso mean: 35.1 Å² / B_iso min: 2 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.05 Å²	0 Å²	0 Å²
2-	-	-1.05 Å²	0 Å²
3-	-	-	2.1 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→92.86 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6836	0	136	378	7350

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.021	7966
X-RAY DIFFRACTION	r_angle_refined_deg	0.854	1.961	12204
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.306	7.5	1688
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.032	23.193	332
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.494	15	1284
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	10.488	15	68
X-RAY DIFFRACTION	r_chiral_restr	0.068	0.2	1060
X-RAY DIFFRACTION	r_gen_planes_refined	0.002	0.021	8836
X-RAY DIFFRACTION	r_mcbond_it	0.207	1.5	4226
X-RAY DIFFRACTION	r_mcangle_it	0.38	2	6830
X-RAY DIFFRACTION	r_scbond_it	0.418	3	2896
X-RAY DIFFRACTION	r_scangle_it	0.716	4.5	2802

LS refinement shell

Resolution: 2.3→2.36 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.331	150	-
R_work	0.228	3251	-
all	-	3401	-
obs	-	3251	99.88 %

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	0.9772	0.2916	0	0.3763	-0.4998	0.8636	-0.0062	-0.0432	0.0147	0.0462	0.0047	0.0071	-0.008	-0.0003	0.0016	0.1615	-0.0008	-0.001	0.1621	-0.0008	0.1605	14.2047	-39.4256	-25.9672
2	0.0475	-0.0302	-0.0516	0.0261	0.0176	0.0895	-0.005	-0.0664	0.0452	0.073	0.0033	0.0842	-0.0458	-0.0773	0.0016	0.2024	-0.0004	-0.0003	0.2017	0	0.2025	9.7138	-45.5715	-26.2428
3	0.4019	-0.0346	0.2586	0.2484	-0.0638	0.1734	0.0012	0.0374	-0.009	-0.0103	-0.0012	0.0912	-0.0015	-0.1086	0.0001	0.1919	-0.0008	0.0001	0.1867	-0.0007	0.1915	3.2369	-45.6458	-39.2289
4	0.5552	-0.4044	-0.1943	0.2945	0.1415	0.068	0.0023	-0.022	0.0232	0.0349	-0.0125	0.067	-0.0298	-0.0675	0.0103	0.2364	-0.0017	0.0001	0.2347	0.0013	0.2352	-9.7989	-34.0485	-25.4377
5	0.3149	0.1498	0.0476	0.9259	-0.2155	0.2636	-0.008	0.0393	0.0333	-0.0593	0.0148	0.0021	-0.0154	0.0025	-0.0069	0.1948	0.0036	0.0005	0.2034	-0.0039	0.2004	-9.7652	-30.8804	-44.4868
6	0.5085	0.0155	-0.1214	0.6779	-0.1786	0.5417	-0.0267	0.0373	0.0767	-0.0152	0.0116	-0.0141	-0.0827	0.0601	0.0152	0.1715	0.0063	0.0069	0.1698	-0.0007	0.1735	4.3294	-7.9059	-35.0538
7	0.363	0.2753	-0.1563	0.2804	0.0596	0.5099	0.0126	-0.0713	-0.0791	0.0447	-0.01	-0.0116	0.0825	0.017	-0.0025	0.2104	0.0012	0.0009	0.2157	-0.0046	0.2156	-5.4977	-15.5029	-27.6747
8	0.3595	-0.3534	0.1608	0.3473	-0.158	0.0719	-0.0284	-0.1502	-0.0045	0.1585	0.0251	-0.0903	0.0303	0.0583	0.0034	0.2741	-0.0042	0.0012	0.2746	0.0003	0.2767	-8.9056	-25.2837	-17.4568
9	0.4064	0.0245	0.0229	0.0172	0.1033	0.6644	-0.0042	0.0654	-0.0047	-0.0677	0.0081	0.0615	0.0101	-0.0716	-0.004	0.2572	0.0006	0.0004	0.2579	-0.0003	0.2616	-20.626	-19.1225	-39.9573
10	0.0958	-0.3175	0.0005	1.0514	-0.0005	1.2216	0.0014	0.0038	-0.0536	-0.0026	-0.0019	0.1567	0.0894	-0.1619	0.0005	0.1589	0.0084	0.0004	0.1251	0.0001	0.1259	-2.3689	-22.4587	-34.3394
11	0.5515	0.1864	-0.3271	0.5187	-0.0628	0.4166	0.007	0.1011	0.0661	-0.1034	-0.0209	0.0027	-0.0227	0.0373	0.0138	0.173	0.0004	0.0008	0.1704	-0.005	0.1775	21.0125	-14.1815	-42.283
12	0.1065	-0.2113	-0.111	0.4193	0.2202	0.1156	0.0034	-0.0817	0.1284	0.0368	-0.034	0.1387	-0.1185	-0.1026	0.0305	0.2204	-0.0003	-0.0003	0.2205	0.0014	0.2184	7.6527	-9.3986	-52.6472
13	1.0224	-0.1008	0.0577	0.6876	0.1793	0.8822	-0.028	0.0762	0.0451	-0.0708	0.0476	0.0163	0.0131	-0.046	-0.0195	0.115	0.0107	-0.0067	0.1191	-0.0101	0.1146	11.8252	-27.751	-39.8725
14	0.2358	-0.3574	-0.1643	0.5417	0.249	0.1144	-0.0076	0.0867	-0.1773	-0.0623	-0.0062	-0.0566	0.1431	0.0855	0.0139	0.2139	-0.0007	-0.0007	0.2142	0.0017	0.2107	2.8756	-54.6271	-34.9258
15	0.272	-0.0068	0.5259	1.8385	0.5821	1.6053	0.0146	-0.0159	-0.0798	-0.0104	-0.0229	0.0295	0.0911	-0.0418	0.0084	0.1292	0.0063	0.0001	0.121	0.0048	0.1174	13.0389	-38.6233	-34.6194
16	0.119	0.2034	0.0152	0.3475	0.026	0.002	-0.0121	0.05	0.0545	-0.0384	0.006	-0.0315	-0.0625	0.0664	0.0062	0.1639	0.0021	0.0013	0.1665	-0.0006	0.1659	20.5588	-32.4377	-43.8404
17	0.4402	0.4563	0.1216	0.6646	-0.1405	0.5802	0	0.0936	-0.1012	-0.0461	0.0019	0.123	0.1002	-0.1126	-0.0019	0.1274	0.002	0.0012	0.1234	-0.0021	0.1232	5.0681	-35.153	-42.5668
18	0.3174	0.1028	-0.1363	0.3361	-0.2792	0.241	-0.0195	0.0213	0.0282	-0.0445	0.0182	0.0114	-0.0225	0.0095	0.0014	0.1559	0.0028	0.0002	0.159	-0.0003	0.1559	4.5368	-19.0958	-44.1017
19	0	0	0	0	0	0	0.0147	-0.0438	0.0112	0.1007	-0.0463	-0.1093	-0.0836	0.1028	0.0315	0.2096	0	0	0.2096	0	0.2096	15.4238	-15.1513	-29.5148
20	0.0969	0.2804	-0.0861	0.8114	-0.2492	0.0765	0.0193	0.0722	0.1506	-0.0229	-0.0183	-0.0536	-0.1581	0.1246	-0.0011	0.1966	0.0019	0	0.2012	-0.0004	0.2005	13.8135	-13.3429	-29.0952
21	0.9972	0.6275	0.3933	1.394	-0.0551	1.4845	0.0176	0.0421	0.0364	-0.0499	-0.0177	0.028	-0.0452	-0.0428	0	0.1532	-0.0032	-0.0003	0.1496	0.0024	0.1454	19.3274	-45.3723	-68.4227
22	0.2384	0.0282	0.0827	0.4116	0.0937	0.3641	-0.0005	0.0612	-0.1017	-0.0659	-0.0021	-0.0078	0.1277	0.0271	0.0026	0.203	-0.0002	0.0008	0.2101	0.0008	0.2123	15.0881	-56.6799	-59.3049
23	0.3459	-0.4188	-0.3847	0.507	0.4658	0.4279	-0.0124	-0.0386	-0.0027	0.0603	0.0128	0.0308	0.0217	-0.0162	-0.0004	0.2563	-0.0008	-0.0016	0.2575	0.0009	0.2567	24.7335	-69.484	-68.5373
24	0.4105	0.2172	-0.0713	0.115	-0.0377	0.0124	0.0356	-0.0798	-0.0244	0.0523	-0.0276	0.0199	0.0372	-0.0329	-0.0081	0.2211	0.0048	-0.0005	0.2149	0.0004	0.222	35.3966	-68.1355	-51.3004
25	0.3192	0.1976	0.062	0.2011	0.1137	0.084	-0.0162	0.0809	0.1053	-0.0367	0.0062	-0.0682	-0.0998	0.1029	0.01	0.2079	0.0016	0.0009	0.2075	-0.0003	0.2081	56.4319	-50.527	-65.0289
26	0.9389	-0.3198	0.2421	0.5474	0.165	0.9844	-0.0076	-0.0858	-0.1105	0.0361	-0.0039	-0.0014	0.1088	-0.0293	0.0116	0.1735	0.0018	-0.0004	0.1799	-0.0059	0.1764	47.1706	-64.1038	-58.5885
27	0.455	0.1097	0.3022	0.1266	0.0886	0.3828	0.0127	0.0571	-0.0167	-0.0793	0.0058	0.0975	-0.0099	-0.0822	-0.0185	0.2264	-0.0012	0.0035	0.2202	0.0018	0.2226	42.2969	-65.6605	-69.2047
28	0	0	0	0	0	0	0.0042	0.1594	0.0807	-0.1516	-0.0101	0.0543	-0.0602	-0.0302	0.0058	0.3156	0	0	0.3156	0	0.3156	36.2659	-70.8493	-80.7462
29	0.1557	0.0769	-0.0211	0.2319	-0.0229	0.2848	0.0033	-0.0935	-0.0266	0.0911	-0.0011	-0.032	0.0241	0.0226	-0.0022	0.2928	0.0015	0.001	0.2923	-0.001	0.2951	41.3051	-80.5146	-55.717
30	0.0093	-0.0367	-0.0704	0.145	0.2782	0.5339	-0.0035	0.0385	-0.3141	0.0107	-0.0092	0.1061	0.3193	-0.1344	0.0126	0.2067	0.0004	-0.0005	0.2079	0.0007	0.2087	35.0519	-74.2797	-59.1359
31	1.6817	-0.6821	0.0319	0.2804	0.0704	1.8843	-0.0099	0.0266	-0.0615	-0.0294	0.0116	-0.0222	0.0504	0.0143	-0.0018	0.1034	0.0024	0.001	0.1273	0.0015	0.1039	40.1255	-56.7006	-60.6023
32	0.3012	0.1	-0.1533	0.5199	0.1755	0.396	-0.0117	-0.1289	-0.0782	0.1579	-0.0058	-0.1582	0.0919	0.1428	0.0175	0.1936	-0.004	0.0051	0.1973	-0.0023	0.1988	49.0706	-42.2701	-51.0304
33	0.1014	0.1069	0.1848	1.4135	0.8273	0.6443	0.0095	0.0654	-0.2747	-0.048	-0.0027	-0.1332	0.2899	0.1621	-0.0069	0.2152	0	0.0006	0.2178	0.0025	0.2155	47.4148	-52.9312	-40.397
34	0.8233	-0.1451	0.0247	0.8988	-0.0032	0.9695	0.0467	-0.074	-0.0061	0.0861	-0.0308	-0.0639	0.0271	0.007	-0.016	0.1189	0.0097	0.0107	0.1147	0.0067	0.1119	33.122	-48.8452	-54.9127
35	0.62	-0.6348	-0.3232	0.6499	0.3309	0.1685	-0.0262	-0.1299	0.0487	0.1894	0.0221	0.1473	-0.0745	-0.1116	0.0041	0.2177	-0.0016	-0.0023	0.2186	0.0009	0.2145	5.7661	-57.7306	-58.583
36	1.4285	-0.2965	-0.3443	0.543	-0.1959	1.6191	-0.0088	-0.0045	0.0227	-0.0264	0.0069	0.0977	0.0169	-0.0727	0.0018	0.1141	0.0096	-0.0036	0.1247	0.0019	0.1109	21.59	-48.6445	-60.3327
37	0.7499	0.1922	-0.0096	0.2294	0.0807	0.0385	0.0006	-0.0288	0.0042	0.0344	-0.0047	-0.0227	-0.0223	0.0179	0.004	0.1792	0.0022	0.0005	0.1735	-0.0018	0.1779	28.9604	-39.5836	-51.1876
38	0.2682	-0.0435	0.1265	0.4176	0.007	0.2997	0.0011	-0.0264	-0.0331	0.013	-0.0008	-0.0219	0.0079	0.0191	-0.0002	0.1612	0.0012	0.0008	0.1546	-0.0006	0.1488	34.9563	-55.7367	-51.0367
39	0.0607	0.0258	0.0964	0.0153	0.0314	0.1742	-0.0177	0.053	0.0376	-0.022	0.0062	-0.0086	-0.0419	0.048	0.0116	0.2068	0.0013	0.0007	0.2058	-0.0003	0.2079	46.0629	-45.3401	-65.445
40	0.4669	0.0083	-0.0362	0.0665	-0.0713	0.233	-0.0149	-0.0012	0.0321	0.0438	0.0178	-0.1102	-0.0881	0.1108	-0.0029	0.1993	0.0041	0.0013	0.1903	0.0002	0.1968	46.7335	-47.8859	-65.9465

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	59 - 68
2	X-RAY DIFFRACTION	2	A	69 - 82
3	X-RAY DIFFRACTION	3	A	83 - 107
4	X-RAY DIFFRACTION	4	A	108 - 120
5	X-RAY DIFFRACTION	5	A	121 - 153
6	X-RAY DIFFRACTION	6	A	154 - 194
7	X-RAY DIFFRACTION	7	A	195 - 224
8	X-RAY DIFFRACTION	8	A	225 - 251
9	X-RAY DIFFRACTION	9	A	252 - 290
10	X-RAY DIFFRACTION	10	A	291 - 315
11	X-RAY DIFFRACTION	11	A	316 - 335
12	X-RAY DIFFRACTION	12	A	336 - 349
13	X-RAY DIFFRACTION	13	A	350 - 372
14	X-RAY DIFFRACTION	14	A	373 - 390
15	X-RAY DIFFRACTION	15	A	391 - 402
16	X-RAY DIFFRACTION	16	A	403 - 425
17	X-RAY DIFFRACTION	17	A	426 - 435
18	X-RAY DIFFRACTION	18	A	436 - 454
19	X-RAY DIFFRACTION	19	A	455 - 474
20	X-RAY DIFFRACTION	20	A	475 - 489
21	X-RAY DIFFRACTION	21	B	59 - 71
22	X-RAY DIFFRACTION	22	B	72 - 107
23	X-RAY DIFFRACTION	23	B	108 - 117
24	X-RAY DIFFRACTION	24	B	118 - 164
25	X-RAY DIFFRACTION	25	B	165 - 182
26	X-RAY DIFFRACTION	26	B	183 - 198
27	X-RAY DIFFRACTION	27	B	199 - 228
28	X-RAY DIFFRACTION	28	B	236 - 246
29	X-RAY DIFFRACTION	29	B	247 - 290
30	X-RAY DIFFRACTION	30	B	291 - 299
31	X-RAY DIFFRACTION	31	B	300 - 315
32	X-RAY DIFFRACTION	32	B	316 - 341
33	X-RAY DIFFRACTION	33	B	342 - 349
34	X-RAY DIFFRACTION	34	B	350 - 372
35	X-RAY DIFFRACTION	35	B	373 - 389
36	X-RAY DIFFRACTION	36	B	390 - 402
37	X-RAY DIFFRACTION	37	B	403 - 424
38	X-RAY DIFFRACTION	38	B	425 - 454
39	X-RAY DIFFRACTION	39	B	455 - 473
40	X-RAY DIFFRACTION	40	B	474 - 489

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