PDB-5oyh: crystal structure of the catalytic core of a rhodopsin-guanylyl c...

ID or keywords:

Entry

Database: PDB / ID: 5oyh

Title

crystal structure of the catalytic core of a rhodopsin-guanylyl cyclase with converted specificity in complex with ATPalphaS

Components

Nucleotide cyclase

Keywords

LYASE / Nucleotide Cyclase / Inhibitor

Function / homology

Function and homology information

receptor guanylyl cyclase signaling pathway / peptide receptor activity / guanylate cyclase activity / adenylate cyclase activity / intracellular signal transduction / GTP binding / metal ion binding / plasma membrane
Similarity search - Function

Biological species

Catenaria anguillulae PL171 (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.249 Å

Authors

Broser, M. / Scheib, U. / Hegemann, P.

Citation

Journal: Nat Commun / Year: 2018
Title: Rhodopsin-cyclases for photocontrol of cGMP/cAMP and 2.3 angstrom structure of the adenylyl cyclase domain.
Authors: Scheib, U. / Broser, M. / Constantin, O.M. / Yang, S. / Gao, S. / Mukherjee, S. / Stehfest, K. / Nagel, G. / Gee, C.E. / Hegemann, P.

History

Deposition	Sep 9, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 6, 2018	Provider: repository / Type: Initial release
Revision 1.1	May 8, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5oyh.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb5oyh.ent.gz	997.9 KB	Display	PDB format
PDBx/mmJSON format	5oyh.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5oyh_validation.pdf.gz	4.6 MB	Display	wwPDB validaton report
Full document	5oyh_full_validation.pdf.gz	4.6 MB	Display
Data in XML	5oyh_validation.xml.gz	123.2 KB	Display
Data in CIF	5oyh_validation.cif.gz	169 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oy/5oyh ftp://data.pdbj.org/pub/pdb/validation_reports/oy/5oyh	HTTPS FTP

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Related structure data

Similar structure data	6sir-2 3sn0-d 2db3-1 2db3-3 2ppw-1 6sir-1 4bvy-d 5hdu-1 2ppw-2 5yvr-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) 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

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#251 - Nov 2020 Adenylyl Cyclase similarity (5) #133 - Jan 2011 Nitric Oxide Synthase similarity (5) #58 - Oct 2004 G Proteins similarity (5)

Deposited unit

A: Nucleotide cyclase

B: Nucleotide cyclase

C: Nucleotide cyclase

D: Nucleotide cyclase

E: Nucleotide cyclase

F: Nucleotide cyclase

G: Nucleotide cyclase

H: Nucleotide cyclase

I: Nucleotide cyclase

J: Nucleotide cyclase

K: Nucleotide cyclase

L: Nucleotide cyclase

M: Nucleotide cyclase

N: Nucleotide cyclase

O: Nucleotide cyclase

P: Nucleotide cyclase

hetero molecules

355 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Nucleotide cyclase

B: Nucleotide cyclase

hetero molecules

defined by software
Evidence: homology
44.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Nucleotide cyclase

D: Nucleotide cyclase

hetero molecules

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

3

E: Nucleotide cyclase

F: Nucleotide cyclase

hetero molecules

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

4

G: Nucleotide cyclase

H: Nucleotide cyclase

hetero molecules

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

5

I: Nucleotide cyclase

J: Nucleotide cyclase

hetero molecules

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

6

K: Nucleotide cyclase

L: Nucleotide cyclase

hetero molecules

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

7

M: Nucleotide cyclase

N: Nucleotide cyclase

hetero molecules

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

8

O: Nucleotide cyclase

P: Nucleotide cyclase

hetero molecules

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

Unit cell

Length a, b, c (Å)	193.283, 193.283, 225.501
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	80
Space group name H-M	I4₁

#1: Protein	Nucleotide cyclase Mass: 21553.586 Da / Num. of mol.: 16 / Mutation: E497K, C566D Source method: isolated from a genetically manipulated source Details: Catalytic Core of a rhodopsin-guanylyl-cyclase with converted substrat specifity Source: (gene. exp.) Catenaria anguillulae PL171 (fungus) / Gene: BCR44DRAFT_1480233 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A1Y2HEJ3
#2: Chemical	ChemComp-T99 / ADENOSINE-5'-SP-ALPHA-THIO-TRIPHOSPHATE Mass: 523.247 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₂P₃S
#3: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Ca
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1715 / 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: 3.21 Å³/Da / Density % sol: 61.72 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop Details: 0.2M Potassium thiocyanate 0.1M Sodium cacodylate pH 6.5 25% w/v PEG 2000 mme

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

BESSY

/ Beamline: 14.1 / Wavelength: 0.9184 Å

Detector

Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 19, 2016

Radiation

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

Radiation wavelength

Wavelength: 0.9184 Å / Relative weight: 1

Reflection

Resolution: 2.24→48.918 Å / Num. obs: 197393 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 7.754 % / B_iso Wilson estimate: 36.15 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.117 / R_rim(I) all: 0.125 / Χ²: 0.945 / Net I/σ(I): 15.17 / Num. measured all: 1530638

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.24-2.37	7.857	1.003	2.04	31749	0.72	1.074	99.6
2.37-2.54	7.703	0.632	3.21	30002	0.87	0.678	99.9
2.54-2.74	7.499	0.381	5.13	27864	0.948	0.409	99.9
2.74-3	7.99	0.228	8.73	25740	0.985	0.244	99.9
3-3.35	7.734	0.119	15.61	23201	0.995	0.127	99.7
3.35-3.87	7.797	0.066	25.88	20527	0.998	0.071	99.8
3.87-4.73	7.888	0.042	38.47	17340	0.999	0.045	99.7
4.73-6.66	7.666	0.039	38.13	13459	0.999	0.042	99.5
6.66-48.918	7.458	0.026	52.3	7511	1	0.028	98.5

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Processing

Software

Name	Version	Classification
PHENIX	1.10.1_2155	refinement
XDS		data reduction
PDB_EXTRACT	3.22	data extraction
PHENIX	1.10.1_2155	phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.249→45.897 Å / SU ML: 0.28 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 24.58 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2235	2099	1.08 %
R_work	0.1824	192582	-
obs	0.1829	194681	99.71 %

Solvent computation

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

Displacement parameters

B_iso max: 124.11 Å² / B_iso mean: 40.3384 Å² / B_iso min: 10.69 Å²

Refinement step

Cycle: final / Resolution: 2.249→45.897 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22652	0	602	1715	24969
B_iso mean	-	-	56.47	44.28	-
Num. residues	-	-	-	-	2928

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.013	23803
X-RAY DIFFRACTION	f_angle_d	0.938	32234
X-RAY DIFFRACTION	f_chiral_restr	0.057	3756
X-RAY DIFFRACTION	f_plane_restr	0.005	4129
X-RAY DIFFRACTION	f_dihedral_angle_d	18.045	8687

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 15

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.2492-2.3015	0.3255	140	0.2962	12787	12927	99
2.3015-2.359	0.2844	139	0.2667	12770	12909	100
2.359-2.4228	0.2944	140	0.2443	12826	12966	100
2.4228-2.4941	0.2511	139	0.24	12831	12970	100
2.4941-2.5746	0.2849	140	0.2319	12847	12987	100
2.5746-2.6666	0.2461	140	0.2261	12843	12983	100
2.6666-2.7734	0.254	140	0.2071	12850	12990	100
2.7734-2.8996	0.2768	140	0.2025	12859	12999	100
2.8996-3.0524	0.2564	140	0.1933	12844	12984	100
3.0524-3.2436	0.2144	140	0.1854	12824	12964	100
3.2436-3.494	0.254	140	0.1721	12867	13007	100
3.494-3.8454	0.1996	140	0.161	12870	13010	100
3.8454-4.4015	0.1586	140	0.1409	12878	13018	100
4.4015-5.5439	0.1931	141	0.1383	12876	13017	100
5.5439-45.9063	0.1971	140	0.1753	12810	12950	98

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	0.7664	-0.2799	1.1612	3.9484	-2.7937	3.5846	-0.009	-0.2897	-0.2802	-0.1874	0.3762	0.4714	0.3574	-0.712	-0.3672	0.2875	-0.0616	-0.0305	0.3504	0.1025	0.3963	-39.6161	65.5039	-104.9901
2	1.797	-0.2792	-0.5897	4.2052	-3.4486	3.7472	-0.0046	-0.2851	-0.098	0.2928	0.2179	0.2741	0.0319	-0.2791	-0.2133	0.2596	-0.0489	0.0585	0.2429	-0.0115	0.2453	-38.326	81.4211	-90.8196
3	2.6902	-2.0298	-2.0223	3.6121	3.7892	5.5445	-0.1188	-0.1986	0.0338	-0.0151	0.4252	-0.4267	-0.1673	0.6418	-0.3064	0.2688	0.0338	-0.0181	0.2819	-0.0902	0.3603	19.5548	16.0182	49.9732
4	2.3266	-0.8987	-2.4048	2.623	1.027	3.5216	0.0667	-0.0455	0.0581	-0.1374	0.0587	-0.2945	-0.0452	0.4145	-0.1254	0.1457	0.0146	-0.0172	0.2185	-0.0252	0.2767	8.7554	27.955	35.8979
5	2.4217	-1.2617	1.1829	3.4644	-3.2891	4.7776	-0.0584	-0.2599	-0.0403	-0.103	0.6228	0.5415	0.0429	-0.8169	-0.5645	0.254	-0.0004	0.0157	0.3637	0.1149	0.3296	-30.115	40.5005	-62.7028
6	2.0228	-0.6968	1.6208	3.2886	-1.9075	4.3558	0.1095	0.1702	-0.1199	-0.2733	0.1208	0.2342	0.1358	-0.0452	-0.2303	0.1644	0.0303	-0.0048	0.2839	-0.0346	0.2472	-19.5433	28.6672	-77.7024
7	1.2704	-0.5723	1.3673	3.8227	-3.0341	4.0446	0.0053	-0.2234	-0.2042	-0.2705	0.2254	0.1744	0.2036	-0.6112	-0.2307	0.3004	-0.0171	-0.101	0.2672	0.0528	0.3606	-29.0448	8.3501	7.6176
8	1.2743	0.4457	-1.3004	2.9483	-2.0734	3.739	-0.0036	-0.043	-0.0666	0.0038	0.0488	0.0971	0.2122	-0.1683	-0.0452	0.14	-0.0355	-0.0441	0.1672	-0.006	0.2265	-27.8139	24.505	21.3491
9	4.3683	1.6389	2.9951	2.6015	1.4707	4.7636	0.5361	0.0718	-0.5922	0.3273	-0.0711	-0.0312	0.5993	0.0525	-0.465	0.3659	0.0869	-0.086	0.429	0.0521	0.3154	44.2913	26.45	-6.2853
10	4.4259	0.9534	1.8913	2.8536	2.2262	3.0266	0.108	0.4496	-0.2514	0.1355	0.1627	-0.0611	0.1415	0.1171	-0.2706	0.3249	0.0568	0.0581	0.2341	0.0066	0.2189	56.0285	37.3383	-21.2513
11	2.1948	0.9488	-2.0905	1.3038	-0.4649	2.6843	0.565	-0.0174	0.5803	-0.2462	0.0633	-0.2758	-0.963	0.1843	-0.6283	0.682	-0.1284	0.2953	0.3839	-0.0894	0.5948	-5.2352	58.4889	-7.3578
12	3.7348	0.1003	-2.0474	2.3821	-1.2613	4.3086	0.3102	0.3327	0.4111	-0.1866	-0.004	-0.1824	-0.5587	0.0284	-0.3062	0.289	-0.0255	0.0516	0.1898	0.013	0.2697	-17.1701	47.5227	-21.1406
13	4.0507	-0.6286	2.6475	0.9774	-1.2312	4.5643	0.2877	-0.0582	-0.4504	0.0645	0.0071	0.0373	0.5618	0.4346	-0.2948	0.2954	0.0632	-0.0702	0.4046	-0.0039	0.3708	3.7046	17.2956	-34.8716
14	3.9969	-0.2504	2.107	1.5084	0.5536	1.4256	0.3806	0.6298	-0.4562	-0.0941	-0.1567	-0.0398	0.4526	0.2954	-0.2239	0.3578	0.141	-0.0812	0.7272	-0.1768	0.4801	19.7215	16.1302	-48.5018
15	2.1237	0.0652	-1.1639	2.0289	0.744	2.8304	0.4333	-0.4867	0.5658	0.5508	-0.2437	0.4349	-0.1881	-0.0305	-0.1896	0.5491	-0.2411	0.1888	0.6025	-0.1358	0.5012	34.9872	66.7962	-35.3992
16	3.6218	1.111	-0.7719	1.426	-0.2986	0.8299	0.499	0.4567	0.7407	0.4785	-0.1719	0.3822	-0.6736	-0.3898	-0.327	0.6372	0.0236	0.3188	0.5748	0.1731	0.711	18.9032	67.1154	-50.3167
17	1.158	-0.7354	0.9333	3.6213	-2.5547	5.3365	0.0677	-0.1292	-0.3713	-0.4212	0.3678	0.5268	0.6191	-0.6363	-0.4355	0.3574	-0.1297	-0.0944	0.3208	0.1103	0.4213	-38.3245	59.3409	-102.2717
18	1.3654	0.1068	-0.3612	1.8499	-0.5499	3.3211	0.031	-0.2757	0.0248	0.3598	0.0043	0.084	-0.0696	-0.1053	-0.0353	0.2397	-0.0443	0.0658	0.2236	-0.0185	0.2128	-36.6461	87.3487	-94.0828
19	1.5886	-0.4075	-0.5045	3.3133	2.2802	6.507	-0.0843	-0.1821	0.0563	0.143	0.4287	-0.5694	-0.0867	0.5289	-0.3444	0.2337	0.0651	-0.0177	0.3279	-0.1334	0.381	22.6198	10.7647	46.7606
20	1.7492	-0.094	-0.4917	1.0255	0.0384	3.7701	0.0191	0.1025	0.0882	-0.0953	0.0357	-0.0327	-0.0726	0.2164	-0.0548	0.1615	0.0204	0.0065	0.1513	-0.021	0.2153	3.3984	31.2778	38.6838
21	1.9575	-0.502	0.9672	4.0505	-2.9137	6.4595	-0.0807	-0.287	-0.051	0.1155	0.4959	0.6022	-0.0441	-0.9256	-0.4151	0.2341	0.0226	0.0557	0.4113	0.1444	0.3801	-33.5153	45.8035	-66.1734
22	1.7893	-0.096	1.0707	1.7833	-0.0507	3.0846	0.1175	0.3733	-0.117	-0.3109	-0.0084	-0.1228	0.1942	0.3442	-0.109	0.2216	0.0677	-0.014	0.3665	-0.0618	0.2597	-14.5184	25.088	-74.3774
23	1.4395	-0.6216	1.0107	2.5092	-1.8256	6.3381	0.1509	-0.0497	-0.2853	-0.4182	0.2053	0.3895	0.4775	-0.5331	-0.3562	0.3273	-0.051	-0.1283	0.2482	0.0831	0.3884	-27.9275	2.2074	10.5992
24	1.0081	0.0424	-0.3568	1.1123	-0.8376	3.9461	0.0134	-0.102	0.0335	0.1333	0.0167	-0.0043	-0.0063	-0.0761	-0.0301	0.1577	-0.0133	-0.0262	0.1394	-0.0022	0.1783	-25.8506	30.3855	18.4386
25	5.0335	0.5062	3.547	1.8	0.5568	7.753	0.4897	-0.3568	-0.7106	0.2358	0.0007	-0.0305	0.7074	-0.216	-0.4904	0.376	0.0205	-0.1327	0.4029	0.0741	0.3994	39.2434	23.1209	-9.7714
26	2.5625	0.3217	-0.0154	2.359	1.0299	3.2146	-0.0522	0.4299	0.0607	-0.2968	0.1287	-0.0879	-0.0977	-0.0277	-0.0764	0.3241	0.0386	0.0547	0.2542	0.0101	0.1828	59.377	42.7149	-18.4276
27	1.8431	0.9696	-1.5771	1.2631	-0.7311	4.5339	0.7456	-0.2302	0.6367	0.1735	0.1082	-0.0079	-1.5319	0.3731	-0.8539	0.8739	-0.2127	0.4183	0.4732	-0.1597	0.7195	0.0796	61.4804	-10.6366
28	1.8105	0.0641	-0.6402	2.2771	-0.7382	4.3728	-0.0082	0.2776	0.0144	-0.3978	0.0475	-0.008	-0.0404	-0.1291	-0.0393	0.2012	-0.0236	-0.0047	0.1819	0.0067	0.194	-20.4868	42.2451	-18.15
29	2.4337	-0.1233	1.9301	1.4602	-0.444	6.8216	0.2585	-0.2328	-0.5017	0.1135	0.0992	0.0187	0.4444	0.332	-0.3577	0.2406	0.0222	-0.0656	0.4099	0.0518	0.3609	-2.1027	18.8617	-38.035
30	3.108	1.0694	0.7908	1.8366	0.7804	4.2718	0.2172	0.9302	-0.4792	-0.1266	0.0548	-0.2189	0.2658	0.3637	-0.272	0.31	0.1684	-0.0798	0.8383	-0.155	0.4696	25.7537	17.3578	-45.6331
31	2.4245	-0.6213	-1.0552	1.675	0.941	5.6788	0.3622	-0.604	0.4635	0.4034	-0.0366	0.1145	-0.3402	0.1011	-0.3256	0.4718	-0.2268	0.1496	0.5845	-0.0884	0.408	40.837	65.4932	-38.8859
32	3.1614	0.3935	-1.9777	1.1332	-1.0579	3.9999	0.5696	0.564	0.9145	0.2129	0.0309	0.3581	-0.8756	-0.1405	-0.6005	0.6348	-0.0146	0.3637	0.6264	0.1245	0.7753	12.728	65.8712	-47.2705
33	5.1533	-1.7635	-0.487	5.396	-0.9715	5.5052	0.1762	-0.1748	0.2057	-0.1688	0.0441	-0.1218	0.0119	0.1351	-0.2203	0.2532	-0.0673	-0.023	0.2362	0.0688	0.2253	-29.2318	58.4136	-94.5016
34	4.7869	1.6894	-0.5517	3.0003	-0.6845	2.5021	-0.0171	-0.0133	-0.2053	0.0867	0.0189	-0.3518	-0.0565	0.3295	-0.0018	0.1953	-0.02	0.033	0.2181	0.0026	0.1841	-27.9298	87.6265	-102.0162
35	2.5129	0.2963	-0.106	5.2429	0.8234	4.5779	-0.0372	0.0544	-0.0129	0.0493	0.1579	0.1162	-0.0254	0.03	-0.1206	0.2038	0.0497	0.0438	0.2778	-0.1027	0.2796	16.3532	4.1643	38.8409
36	4.7074	0.3175	-0.2308	1.9759	0.0808	1.7062	0.0374	-0.1015	-0.4483	-0.0534	-0.0068	0.0304	0.1205	-0.0441	-0.0306	0.1881	0.0317	-0.0105	0.156	-0.0422	0.18	-3.5462	25.5618	46.3924
37	3.257	-0.0965	0.5966	6.9474	-1.4458	6.093	-0.1074	0.1209	0.01	0.0186	0.2964	-0.1657	-0.1822	0.0006	-0.189	0.2117	0.0026	0.0285	0.3097	0.0926	0.24	-27.0409	52.4442	-73.9778
38	4.2189	0.6174	0.9829	2.4849	0.0626	2.4241	0.0458	0.0333	0.2157	-0.048	0.0225	-0.3423	-0.0621	0.6785	-0.0683	0.2177	0.0086	-0.0029	0.4171	-0.0435	0.2304	-7.585	30.4526	-66.4915
39	4.2446	-1.6074	0.1051	5.4651	-0.9628	5.6306	0.1564	-0.1431	0.0632	-0.2553	0.0225	-0.1665	0.1792	0.1059	-0.1789	0.2579	-0.0094	-0.0799	0.209	0.0703	0.2891	-18.7024	1.4214	18.2611
40	4.4234	1.7704	0.1714	3.2249	-0.6415	2.667	-0.0021	0.0779	-0.3298	0.0122	-0.0272	-0.4163	0.0013	0.3654	0.0294	0.1582	0.0106	-0.0213	0.1931	0.0159	0.1919	-17.248	30.3004	10.4166
41	7.761	0.3839	2.5757	2.624	0.5103	4.5391	0.2136	-0.1187	0.0961	0.1363	-0.0237	-0.0568	-0.0146	-0.2954	-0.1899	0.3457	0.0734	-0.0784	0.5281	0.0123	0.2626	32.5504	29.3317	-17.7001
42	2.9454	-0.6842	0.1916	5.962	1.1429	2.032	-0.0785	-0.0606	0.3287	0.2041	0.1007	0.4859	-0.4533	-0.3628	-0.0222	0.3797	0.0994	0.0395	0.3036	-0.0104	0.2044	53.6125	49.6249	-10.5312
43	5.2197	-1.1107	-0.0309	3.9206	-0.92	5.7488	0.8832	-0.6625	0.223	-0.0087	-0.0473	0.0791	-0.8069	0.6465	-0.8359	0.6064	-0.2263	0.2933	0.5511	-0.176	0.5279	6.386	54.9329	-18.5373
44	2.1928	0.0632	-0.4489	6.5224	-0.6079	2.6385	-0.0327	0.062	-0.1293	-0.065	0.0069	-0.6321	0.2888	0.3014	0.0258	0.1663	0.0042	0.0209	0.2226	0.0098	0.1933	-14.8809	35.4597	-10.233
45	4.4718	-0.385	0.2004	3.0512	0.6204	3.5674	0.1617	-0.2789	-0.0366	0.0747	0.0439	-0.2325	0.0771	0.3493	-0.2056	0.1969	0.0229	-0.0235	0.3761	-0.018	0.2167	-3.3738	29.2245	-45.6811
46	5.6156	1.5741	1.2738	4.222	-0.036	3.4873	0.1066	0.7682	0.098	0.0133	0.018	0.0245	-0.1813	-0.0631	-0.1246	0.2761	0.1244	-0.0511	0.6098	-0.0356	0.2653	27.853	27.7847	-38.2189
47	4.9078	-0.746	-0.9013	3.9187	-0.7339	2.9644	0.2182	-0.5161	-0.1319	0.2987	-0.0912	0.299	0.0992	-0.0334	-0.127	0.3552	-0.1475	0.0698	0.4901	-0.0015	0.2258	42.5157	55.1075	-46.2781
48	4.0653	1.4891	-1.8416	3.3776	-0.9961	3.9484	0.4566	0.2321	0.5998	0.2856	0.1169	0.168	-0.6111	0.0015	-0.5734	0.4518	-0.0475	0.2347	0.455	-0.0165	0.4595	10.7855	55.9548	-39.2894

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 442 through 491)	A	442 - 491
2	X-RAY DIFFRACTION	2	chain 'B' and (resid 443 through 491)	B	443 - 491
3	X-RAY DIFFRACTION	3	chain 'C' and (resid 443 through 491)	C	443 - 491
4	X-RAY DIFFRACTION	4	chain 'D' and (resid 442 through 491)	D	442 - 491
5	X-RAY DIFFRACTION	5	chain 'E' and (resid 444 through 491)	E	444 - 491
6	X-RAY DIFFRACTION	6	chain 'F' and (resid 443 through 491)	F	443 - 491
7	X-RAY DIFFRACTION	7	chain 'G' and (resid 442 through 491)	G	442 - 491
8	X-RAY DIFFRACTION	8	chain 'H' and (resid 442 through 491)	H	442 - 491
9	X-RAY DIFFRACTION	9	chain 'I' and (resid 444 through 491)	I	444 - 491
10	X-RAY DIFFRACTION	10	chain 'J' and (resid 442 through 491)	J	442 - 491
11	X-RAY DIFFRACTION	11	chain 'K' and (resid 443 through 491)	K	443 - 491
12	X-RAY DIFFRACTION	12	chain 'L' and (resid 442 through 491)	L	442 - 491
13	X-RAY DIFFRACTION	13	chain 'M' and (resid 443 through 491)	M	443 - 491
14	X-RAY DIFFRACTION	14	chain 'N' and (resid 442 through 491)	N	442 - 491
15	X-RAY DIFFRACTION	15	chain 'O' and (resid 444 through 491)	O	444 - 491
16	X-RAY DIFFRACTION	16	chain 'P' and (resid 443 through 491)	P	443 - 491
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 492 through 558)	A	492 - 558
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 492 through 558)	B	492 - 558
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 492 through 558)	C	492 - 558
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 492 through 558)	D	492 - 558
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 492 through 558)	E	492 - 558
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 492 through 558)	F	492 - 558
23	X-RAY DIFFRACTION	23	chain 'G' and (resid 492 through 558)	G	492 - 558
24	X-RAY DIFFRACTION	24	chain 'H' and (resid 492 through 558)	H	492 - 558
25	X-RAY DIFFRACTION	25	chain 'I' and (resid 492 through 558)	I	492 - 558
26	X-RAY DIFFRACTION	26	chain 'J' and (resid 492 through 558)	J	492 - 558
27	X-RAY DIFFRACTION	27	chain 'K' and (resid 492 through 558)	K	492 - 558
28	X-RAY DIFFRACTION	28	chain 'L' and (resid 492 through 558)	L	492 - 558
29	X-RAY DIFFRACTION	29	chain 'M' and (resid 492 through 558)	M	492 - 558
30	X-RAY DIFFRACTION	30	chain 'N' and (resid 492 through 558)	N	492 - 558
31	X-RAY DIFFRACTION	31	chain 'O' and (resid 492 through 558)	O	492 - 558
32	X-RAY DIFFRACTION	32	chain 'P' and (resid 492 through 557)	P	492 - 557
33	X-RAY DIFFRACTION	33	chain 'A' and (resid 559 through 625)	A	559 - 625
34	X-RAY DIFFRACTION	34	chain 'B' and (resid 559 through 626)	B	559 - 626
35	X-RAY DIFFRACTION	35	chain 'C' and (resid 559 through 626)	C	559 - 626
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 559 through 626)	D	559 - 626
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 559 through 625)	E	559 - 625
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 559 through 626)	F	559 - 626
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 559 through 625)	G	559 - 625
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 559 through 626)	H	559 - 626
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 559 through 625)	I	559 - 625
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 559 through 626)	J	559 - 626
43	X-RAY DIFFRACTION	43	chain 'K' and (resid 559 through 625)	K	559 - 625
44	X-RAY DIFFRACTION	44	chain 'L' and (resid 559 through 626)	L	559 - 626
45	X-RAY DIFFRACTION	45	chain 'M' and (resid 563 through 626)	M	563 - 626
46	X-RAY DIFFRACTION	46	chain 'N' and (resid 563 through 626)	N	563 - 626
47	X-RAY DIFFRACTION	47	chain 'O' and (resid 563 through 626)	O	563 - 626
48	X-RAY DIFFRACTION	48	chain 'P' and (resid 563 through 626)	P	563 - 626

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