PDB-4od5: Substrate-bound structure of a UbiA homolog from Aeropyrum pernix K1

ID or keywords:

Entry

Database: PDB / ID: 4od5

Title

Substrate-bound structure of a UbiA homolog from Aeropyrum pernix K1

Components

4-hydroxybenzoate octaprenyltransferase

Keywords

TRANSFERASE / all alpha helical / intramembrane aromatic prenyltransferase / membrane

Function / homology

Function and homology information

transferase activity, transferring alkyl or aryl (other than methyl) groups / Transferases; Transferring alkyl or aryl groups, other than methyl groups / plasma membrane
Similarity search - Function

Biological species

Aeropyrum pernix (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 3.557 Å

Authors

Li, W. / Cheng, W.

Citation

Journal: Science / Year: 2014
Title: Structural insights into ubiquinone biosynthesis in membranes.
Authors: Cheng, W. / Li, W.

History

Deposition	Jan 10, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 19, 2014	Provider: repository / Type: Initial release
Revision 1.1	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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_asym_id / _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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_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	4od5.cif.gz	615.7 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4od5_validation.pdf.gz	1.7 MB	Display	wwPDB validaton report
Full document	4od5_full_validation.pdf.gz	1.8 MB	Display
Data in XML	4od5_validation.xml.gz	58.7 KB	Display
Data in CIF	4od5_validation.cif.gz	74.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/od/4od5 ftp://data.pdbj.org/pub/pdb/validation_reports/od/4od5	HTTPS FTP

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Related structure data

Related structure data	4od4C C: citing same article (ref.)
Similar structure data	4od4-6 4od4-5 4od4-4 4od4-1 4od4-2 2iru-2 5goz-1 4od4-3 3bt3-d 5kqr-d 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) 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

4od4C

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: 4-hydroxybenzoate octaprenyltransferase

B: 4-hydroxybenzoate octaprenyltransferase

C: 4-hydroxybenzoate octaprenyltransferase

D: 4-hydroxybenzoate octaprenyltransferase

E: 4-hydroxybenzoate octaprenyltransferase

F: 4-hydroxybenzoate octaprenyltransferase

hetero molecules

194 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 4-hydroxybenzoate octaprenyltransferase

hetero molecules

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

2

B: 4-hydroxybenzoate octaprenyltransferase

hetero molecules

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

3

C: 4-hydroxybenzoate octaprenyltransferase

hetero molecules

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

4

D: 4-hydroxybenzoate octaprenyltransferase

hetero molecules

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

5

E: 4-hydroxybenzoate octaprenyltransferase

hetero molecules

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

6

F: 4-hydroxybenzoate octaprenyltransferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	70.104, 122.829, 423.416
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain 'A' and (resseq 2:275 )
2	1	1	chain 'B' and (resseq 2:275 )
3	1	1	chain 'C' and (resseq 2:275 )
4	1	1	chain 'D' and (resseq 2:275 )
5	1	1	chain 'E' and (resseq 2:275 )
6	1	1	chain 'F' and (resseq 2:275 )

#1: Protein	4-hydroxybenzoate octaprenyltransferase Mass: 31836.461 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aeropyrum pernix (archaea) / Strain: K1 / Gene: ubiA, APE_1570 / Production host: Escherichia coli (E. coli) / Strain (production host): C43 References: UniProt: Q9YBM8, Transferases; Transferring alkyl or aryl groups, other than methyl groups
#2: Chemical	ChemComp-GST / GERANYL S-THIOLODIPHOSPHATE / S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGEN THIODIPHOSPHATE Mass: 330.275 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₀H₂₀O₆P₂S
#3: Chemical	ChemComp-PHB / P-HYDROXYBENZOIC ACID Mass: 138.121 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₇H₆O₃
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mg
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 6 / 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: 4.77 Å³/Da / Density % sol: 74.22 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 0.1M Na2SO4, 0.1M sodium cacodylate pH 5.0, 26.5% (w/v) PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

Diffraction	Mean temperature: 77 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-E / Wavelength: 0.979 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 8, 2013
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.979 Å / Relative weight: 1
Reflection	Resolution: 3.557→50 Å / Num. obs: 44997 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 5.7 % / B_iso Wilson estimate: 105.49 Å² / R_merge(I) obs: 0.135 / Net I/σ(I): 10

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Processing

Software

Name	Version	Classification
RAPD		data collection
DM		model building
PHENIX	(phenix.refine: 1.8.2_1309)	refinement
HKL-2000		data reduction
HKL-2000		data scaling
DM		phasing

Refinement

Method to determine structure:

SAD / Resolution: 3.557→49.735 Å / SU ML: 0.51 / σ(F): 1.35 / Phase error: 30.21 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.3014	2277	5.07 %
R_work	0.2794	-	-
obs	0.2805	44887	99.4 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 3.557→49.735 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11982	0	186	6	12174

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	12438
X-RAY DIFFRACTION	f_angle_d	0.809	17022
X-RAY DIFFRACTION	f_dihedral_angle_d	13.498	4242
X-RAY DIFFRACTION	f_chiral_restr	0.025	2100
X-RAY DIFFRACTION	f_plane_restr	0.003	2082

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	1997	X-RAY DIFFRACTION	POSITIONAL
1	2	B	1997	X-RAY DIFFRACTION	POSITIONAL	0.01
1	3	C	1997	X-RAY DIFFRACTION	POSITIONAL	0.01
1	4	D	1997	X-RAY DIFFRACTION	POSITIONAL	0.006
1	5	E	1997	X-RAY DIFFRACTION	POSITIONAL	0.008
1	6	F	1997	X-RAY DIFFRACTION	POSITIONAL	0.009

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
3.5574-3.6347	0.3556	124	0.3587	2526	X-RAY DIFFRACTION	95
3.6347-3.7193	0.4196	136	0.3388	2652	X-RAY DIFFRACTION	100
3.7193-3.8122	0.3309	142	0.3048	2606	X-RAY DIFFRACTION	100
3.8122-3.9153	0.2879	156	0.288	2627	X-RAY DIFFRACTION	100
3.9153-4.0304	0.3017	142	0.28	2606	X-RAY DIFFRACTION	100
4.0304-4.1605	0.2984	145	0.2676	2672	X-RAY DIFFRACTION	100
4.1605-4.3091	0.3025	145	0.2747	2601	X-RAY DIFFRACTION	100
4.3091-4.4815	0.2992	154	0.2569	2632	X-RAY DIFFRACTION	100
4.4815-4.6853	0.292	151	0.2568	2686	X-RAY DIFFRACTION	100
4.6853-4.9321	0.3117	133	0.2717	2649	X-RAY DIFFRACTION	100
4.9321-5.2408	0.3312	147	0.2881	2657	X-RAY DIFFRACTION	100
5.2408-5.645	0.3219	133	0.3007	2702	X-RAY DIFFRACTION	100
5.645-6.2121	0.3373	167	0.3009	2674	X-RAY DIFFRACTION	100
6.2121-7.1087	0.2855	127	0.2726	2735	X-RAY DIFFRACTION	100
7.1087-8.9478	0.2444	136	0.2217	2755	X-RAY DIFFRACTION	99
8.9478-49.7396	0.2834	139	0.2982	2830	X-RAY DIFFRACTION	97

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	2.1805	-0.2293	0.0909	1.8717	-0.5615	0.1817	-0.2723	0.0729	0.1112	-0.4099	-0.6998	-0.5943	0.2038	0.0784	-0.7554	0.5209	-0.0993	0.1219	1.2809	0.1046	0.6442	82.4134	18.6509	86.3953
2	0.1699	0.0812	-0.2386	1.088	0.366	0.5201	0.2839	-0.379	-0.2699	0.5351	-0.0517	0.3644	0.2755	-0.1438	0.1521	0.2283	-0.1349	0.0711	0.5816	0.176	0.3534	72.0645	16.9411	85.0995
3	0.0204	0.0007	0.0318	0.021	0.0294	0.0747	-0.0297	-0.0236	-0.0425	0.0774	-0.0786	0.0613	0.0299	-0.0641	-0.3289	0.4206	0.1785	0.3404	0.9493	-0.0348	0.5132	56.7187	17.0091	100.4875
4	0.0468	0.0013	0.0634	0.2202	-0.0902	0.0914	0.0422	0.8138	-0.1349	-0.2792	-0.2694	-0.3487	-0.0214	0.5395	-0.525	-0.2215	0.1045	-0.2095	0.9582	0.24	0.1831	71.5688	8.9839	86.3375
5	0.9255	-0.2959	-0.2238	0.2072	0.0301	0.0658	-0.0526	-0.2066	0.0475	0.096	-0.0789	-0.0002	0.0007	0.0045	-0.2376	0.0971	0.0335	0.0344	1.2847	-0.0229	0.3704	88.8349	4.7455	77.1518
6	0.6336	-0.0162	-0.1908	0.1831	-0.0322	0.1299	0.1057	0.0388	0.1732	-0.0028	-0.0973	-0.1397	0.1185	-0.0547	0.0047	0.1851	-0.4036	0.1306	1.0999	-0.0915	0.4544	78.585	9.982	101.7081
7	0.0058	0.0201	-0.0113	0.0848	-0.0293	0.0611	0.0108	-0.0873	0.0028	0.0663	-0.2285	-0.2343	0.0337	0.1445	-0.617	0.5845	-0.0552	-0.249	0.6542	0.3864	0.4161	66.7637	4.7538	111.0186
8	0.0834	0.0949	0.0701	0.1223	0.0696	0.0596	0.0414	-0.0153	-0.194	-0.0217	0.2487	0.3028	-0.0656	0.2102	0.5246	-0.0334	-0.2318	0.1289	1.2349	-0.0458	0.6077	91.7099	12.6412	101.1314
9	0.0838	0.1155	0.0398	0.1906	-0.1109	0.2611	0.0839	-0.3901	-0.0478	0.1377	0.106	0.3788	-0.184	-0.1492	0.1353	0.2555	-0.0739	0.1428	1.791	-0.0113	0.7794	82.9428	20.751	104.6184
10	0.7323	0.2399	-0.1744	0.5795	-0.1755	0.0651	-0.2991	-0.3534	-0.0321	-0.0839	-0.075	0.0006	-0.3496	0.2771	-0.5696	0.769	0.3742	-0.0721	0.7835	-0.0749	0.2938	63.9083	25.5604	64.4587
11	0.0593	0.0102	-0.0779	0.135	-0.0231	0.1029	0.0438	-0.1399	-0.0528	-0.0192	-0.0366	-0.0409	-0.0561	0.1077	0.061	0.7085	-0.1348	0.0447	0.86	0.2403	0.376	75.6997	8.6705	49.2933
12	0.1804	0.2103	0.2507	0.2753	0.3629	0.5801	-0.0253	0.0351	-0.0826	0.1939	0.142	-0.0855	0.1733	0.3886	0.5391	0.0947	0.3238	0.0368	0.6207	0.3194	0.3883	62.4109	13.6273	66.0762
13	1.8216	0.2464	0.6978	2.8672	0.426	0.8368	-0.1688	-1.145	0.3058	0.879	-0.1023	0.5964	-0.0214	-0.5231	-1.3359	-0.081	0.041	0.2076	0.3844	0.1864	-0.0653	54.0826	22.5213	57.2181
14	0.0152	-0.0256	-0.0523	0.0433	0.0836	0.1702	-0.2161	-0.0083	0.1437	-0.0787	0.0825	0.3012	0.0343	0.0245	-0.3244	0.3581	0.1956	-0.2876	0.6693	-0.0079	0.6647	60.2039	10.3212	38.3777
15	0.3885	-0.2079	-0.333	0.3509	-0.0016	0.6788	0.4212	-0.1075	0.3347	0.3233	0.2266	-0.1178	-0.4843	-0.1164	0.7886	0.6995	0.2182	0.2333	0.1999	0.1282	0.5016	51.9782	34.7675	49.1891
16	0.4539	-0.2303	0.1477	0.5391	0.0096	0.7275	0.0834	0.401	-0.3749	-0.2489	-0.03	-0.0778	0.1659	0.1035	0.0179	-0.1316	0.4087	-0.1243	-0.5633	0.261	0.075	63.7546	32.4357	45.9295
17	0.3135	0.1961	0.374	0.3781	-0.4389	1.9941	-0.2262	-0.3774	0.2949	0.5981	0.235	0.1481	-0.6895	-0.4491	0.2289	1.4864	0.3578	0.0514	0.2886	0.0046	0.239	48.0815	46.7373	15.5203
18	0.035	0.0034	0.0471	0.0082	0.0176	0.0925	-0.0024	-0.1497	0.0062	-0.0582	0.0433	0.2422	-0.0047	-0.4018	0.0036	2.2801	-0.1856	-0.2529	1.8255	-0.1927	0.8343	40.7832	65.8663	30.8533
19	0.1223	-0.1443	0.0726	0.8158	-0.0697	0.0429	0.0597	-0.1952	-0.054	0.5201	0.1332	0.3999	0.0987	-0.1491	0.0881	1.4675	0.4617	-0.3727	0.2576	0.2433	0.1118	37.7693	52.7903	13.4533
20	0.0152	0.0495	-0.0454	0.2679	-0.2228	0.1456	-0.1445	-0.2644	0.0896	0.5778	0.4032	0.1295	-0.6249	-0.525	0.9124	0.6688	0.6838	0.0185	0.7638	0.3712	0.3487	39.3139	40.5212	22.0565
21	-0.0012	-0.0037	-0.0017	-0.0021	-0.0006	0.0001	-0.0345	-0.0262	0.0462	-0.1567	0.0126	0.1122	-0.2351	-0.2415	-0.0292	1.2559	0.4398	0.109	1.2209	0.3719	0.537	32.1222	52.1927	40.8547
22	0.5735	-0.3841	0.2258	1.0359	-0.1878	0.4831	-0.1232	-0.5635	-0.0552	0.5711	0.3569	0.7136	-0.0738	-0.3687	0.9118	-0.4344	1.0911	-0.5341	-0.985	0.8636	-0.2427	49.6882	36.2637	32.1511
23	5.4289	-1.3231	-0.0421	2.7415	-1.1	0.5133	-0.4257	0.2454	0.0947	-0.683	-0.8199	-0.8888	0.2805	0.9296	-1.9	0.512	-0.0032	0.2511	1.3204	-0.1062	0.6755	40.6985	85.0968	76.3831
24	0.1946	-0.0337	-0.1001	0.2999	0.1094	0.08	-0.0023	0.0563	-0.0443	0.0895	-0.0375	0.0976	-0.0206	0.0802	-0.0303	0.5351	0.3079	0.119	1.4514	0.2693	0.5195	30.5963	82.7677	74.3243
25	0.0774	0.0136	-0.0335	0.0109	-0.0101	0.0155	-0.0191	-0.0695	-0.0161	-0.0465	-0.0355	-0.0502	-0.0129	0.0123	-0.098	0.3517	0.3289	0.1804	0.9279	-0.2714	0.4529	14.598	79.8383	88.7395
26	0.9582	0.2258	-0.6157	0.4087	-0.4306	0.6189	0.3383	0.4705	0.1161	-0.049	0.3676	0.1446	-0.3672	-0.8521	1.6305	0.4087	0.3803	-0.1125	1.056	0.061	0.1483	27.9918	75.6854	71.8235
27	-0.0026	0.0168	0.0087	0.0697	-0.0331	0.018	0.2715	-0.1306	0.2538	-0.1819	-0.1744	-0.0111	-0.0785	-0.1247	-0.0996	0.4817	0.1397	0.2981	0.949	0.2104	0.3583	39.5694	73.4106	81.1896
28	0.0668	0.1926	-0.017	0.5445	-0.0604	0.0051	0.1029	0.2125	-0.0094	-0.3014	-0.5394	-0.2088	0.0699	0.0056	-0.5616	0.6677	0.4234	-0.3031	0.7256	-0.0003	0.4513	25.1181	67.224	98.3395
29	0.6718	-0.4522	-0.2412	0.2937	0.1581	0.0896	-0.1622	0.2459	0.692	-0.1959	0.2765	-0.2686	-0.1825	0.4104	-0.0154	0.2895	-0.1416	-0.1648	1.2365	-0.2087	0.6137	49.7619	78.1099	90.83
30	0.5566	0.0429	-0.0003	0.3379	-0.3015	0.6871	0.0863	-0.7712	0.036	0.0787	0.3319	-0.122	-0.1489	-0.2653	0.8415	0.136	0.0792	-0.0376	1.2934	-0.3904	0.8189	40.2054	85.0558	94.7269
31	0.0215	0.0684	0.0254	0.5831	-0.0568	0.0407	0.1383	-0.0093	-0.0646	-0.2954	-0.0019	0.3612	0.4049	0.3216	-0.05	1.5079	0.9889	0.0793	0.854	0.3719	0.5037	19.4369	96.1628	53.1661
32	0.6983	0.3036	-0.2075	0.1414	-0.1005	0.0659	-0.0452	0.1541	-0.2311	-0.1531	0.0323	-0.0251	0.1833	0.0822	-0.1242	1.5493	1.1674	-0.1905	0.6377	-0.4149	0.4275	25.0756	87.2576	53.9432
33	0.1613	-0.0928	-0.1144	0.0999	0.0502	0.0808	-0.0386	-0.1476	0.0414	-0.2053	0.0418	-0.102	0.1905	0.2218	0.0023	1.8302	0.908	0.3082	1.4728	0.3118	1.2496	36.2783	77.3899	38.1476
34	0.7562	0.4828	0.6923	0.8035	0.398	0.6466	0.1895	0.2828	-0.8036	-0.9942	0.3088	0.1914	0.5585	0.3832	0.3693	1.0312	0.1839	-0.0807	0.751	0.0388	0.5459	19.6078	81.6916	51.8878
35	0.1351	-0.0294	0.0516	0.1246	-0.0426	0.031	0.0265	0.1488	-0.1507	-0.1061	0.0104	0.1822	0.0894	0.0213	0.0172	1.1938	0.4768	-0.3008	0.8507	0.3093	0.9785	4.3677	90.7658	61.1536
36	0.4971	0.5721	-0.0283	0.6721	-0.0508	0.0122	0.3847	0.5863	0.0037	-0.3302	-0.2787	0.1244	0.2193	0.4422	0.0267	1.873	1.0556	-0.1228	1.3382	-0.1023	0.5726	16.4368	88.9604	36.9354
37	0.0205	-0.0148	-0.0054	0.0404	-0.0893	0.2442	-0.0199	-0.0373	0.1352	0.1044	-0.2279	0.2458	0.3084	-0.2327	0.0062	2.0531	0.1586	-0.3045	0.8842	-0.0245	0.985	21.0376	77.5971	26.7617
38	0.2635	-0.0152	0.017	0.163	-0.2149	0.2869	0.2437	0.1096	-0.4179	-0.0211	0.0866	0.4055	0.2473	-0.0601	0.408	1.0826	0.5021	-0.2667	0.476	0.2178	0.6456	9.5302	100.3765	38.205
39	0.1697	0.0812	0.0716	0.3097	0.0464	0.1143	-0.0209	-0.014	-0.3503	-0.3036	0.1423	-0.1085	0.1599	-0.0121	0.2356	1.0242	0.3515	0.1076	0.2579	0.1171	0.4317	21.6001	99.6384	35.2775
40	0.4774	0.2635	0.1301	0.3316	-0.3438	0.9819	-0.172	0.2547	-0.2884	-0.5852	0.2401	-0.231	0.7308	0.1518	0.5265	0.8897	0.2303	0.4136	0.5911	0.1928	0.1955	17.7673	116.4374	6.1323
41	0.035	0.0832	0.0031	0.2431	-0.0231	0.0055	0.043	0.3621	-0.1637	-0.1196	0.1095	-0.1453	-0.065	0.568	0.0698	1.1647	0.4569	0.0091	1.1553	-0.2019	0.4125	11.1129	124.5955	5.1825
42	0.1051	-0.0961	-0.0579	0.0936	0.06	0.038	-0.0701	0.0059	0.1177	-0.1289	0.1591	-0.0261	-0.3468	0.2983	0.1217	1.4968	-0.0634	-0.1501	0.5408	-0.0996	0.2544	3.2119	137.0237	21.1652
43	0.4088	0.0876	0.0284	0.2305	-0.485	1.0178	0.0594	0.3303	-0.362	-1.0075	0.0144	-0.1122	0.0738	0.1819	0.0787	1.3519	-0.1982	-0.0298	0.3871	0.0254	-0.011	3.9644	120.9692	6.1016
44	0.0188	0.0112	-0.0187	0.1428	0.0697	0.0625	0.0427	0.077	0.0597	-0.1024	-0.0554	0.0348	-0.0703	-0.0205	-0.0794	1.3618	0.4444	0.198	0.4412	0.0487	0.6141	9.1218	104.4464	-3.9419
45	0.4249	-0.5631	0.0521	1.1246	-0.0628	0.0099	0.1577	-0.0157	-0.185	-0.089	0.3298	-0.144	0.1485	-0.0197	0.32	0.9934	0.3198	0.0223	0.575	-0.1128	0.3535	8.0973	114.5466	21.2053
46	0.1602	0.115	-0.01	0.2435	0.056	0.0224	-0.1182	-0.3979	-0.3361	0.1615	-0.0633	-0.2668	0.3071	-0.0245	-0.3508	1.1048	0.0578	-0.1748	0.936	0.4161	0.5931	-2.5101	121.6214	30.7535
47	1.0884	1.2396	0.7845	2.022	1.1787	0.7055	0.4032	0.8796	-0.6705	-0.4827	0.371	-1.1999	0.3699	0.8817	0.7206	1.2659	0.7093	0.0504	0.7124	-0.1757	0.6872	16.9952	104.5736	20.215
48	0.2319	0.0049	0.1938	0.0614	-0.0297	0.1686	0.2123	0.3994	0.1057	-0.2862	-0.0411	-0.1476	0.209	0.3112	0.2666	0.7119	0.9631	-0.1404	0.9629	0.0556	0.7832	19.5489	116.0104	24.3923

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 28 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 29 through 53 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 54 through 75 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 76 through 144 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 145 through 160 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 161 through 183 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 184 through 203 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 204 through 243 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 244 through 275 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 2 through 53 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 54 through 75 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 76 through 121 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 122 through 183 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 184 through 203 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 204 through 243 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 244 through 275 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 2 through 53 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 54 through 75 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 76 through 121 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 122 through 183 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 184 through 203 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 204 through 275 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 2 through 28 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 29 through 53 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 54 through 75 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 76 through 121 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 122 through 183 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 184 through 203 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 204 through 243 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 244 through 275 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 2 through 28 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 29 through 53 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 54 through 75 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 76 through 144 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 145 through 160 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 161 through 183 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 184 through 203 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 204 through 243 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 244 through 275 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 2 through 28 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 29 through 53 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 54 through 75 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 76 through 144 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 145 through 160 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 161 through 183 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 184 through 203 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 204 through 243 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 244 through 275 )

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