PDB-5gja: Crystal structure of Arabidopsis thaliana ACO2 in complex with 2-PA

ID or keywords:

Entry

Database: PDB / ID: 5gja

Title

Crystal structure of Arabidopsis thaliana ACO2 in complex with 2-PA

Components

1-aminocyclopropane-1-carboxylate oxidase 2

Keywords

OXIDOREDUCTASE / ethylene oxidase inhibitor

Function / homology

Function and homology information

aminocyclopropanecarboxylate oxidase / 1-aminocyclopropane-1-carboxylate oxidase activity / detection of ethylene stimulus / positive regulation of seed germination / ethylene biosynthetic process / plant-type cell wall / plasmodesma / L-ascorbic acid binding / cellular response to fatty acid / cellular response to nitric oxide ...
Similarity search - Function

Biological species

Arabidopsis thaliana (thale cress)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Sun, X.Z. / Li, Y.X. / He, W.R. / Ji, C.G. / Xia, P.X. / Wang, Y.C. / Du, S. / Li, H.J. / Raikhel, N. / Xiao, J.Y. / Guo, H.W.

Citation

Journal: Nat Commun / Year: 2017
Title: Pyrazinamide and derivatives block ethylene biosynthesis by inhibiting ACC oxidase.
Authors: Sun, X. / Li, Y. / He, W. / Ji, C. / Xia, P. / Wang, Y. / Du, S. / Li, H. / Raikhel, N. / Xiao, J. / Guo, H.

History

Deposition	Jun 28, 2016	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	May 10, 2017	Provider: repository / Type: Initial release
Revision 1.1	May 17, 2017	Group: Structure summary
Revision 1.2	Sep 27, 2017	Group: Data collection / Category: diffrn_detector / Item: _diffrn_detector.detector
Revision 1.3	Dec 18, 2019	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.4	Mar 20, 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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PDBx/mmCIF format	5gja.cif.gz	966.8 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5gja_validation.pdf.gz	504.5 KB	Display	wwPDB validaton report
Full document	5gja_full_validation.pdf.gz	528.7 KB	Display
Data in XML	5gja_validation.xml.gz	96.6 KB	Display
Data in CIF	5gja_validation.cif.gz	136.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gj/5gja ftp://data.pdbj.org/pub/pdb/validation_reports/gj/5gja	HTTPS FTP

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Related structure data

Related structure data	5gj9C C: citing same article (ref.)
Similar structure data	7bve-d 3hhq-d 7bvh-d 2hqs-d 6yup-d 2w8b-d 6wam-d 5fec-d 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	#240 - Dec 2019 Hypoxia-Inducible Factors similarity (2)

Deposited unit

A: 1-aminocyclopropane-1-carboxylate oxidase 2

B: 1-aminocyclopropane-1-carboxylate oxidase 2

C: 1-aminocyclopropane-1-carboxylate oxidase 2

D: 1-aminocyclopropane-1-carboxylate oxidase 2

E: 1-aminocyclopropane-1-carboxylate oxidase 2

F: 1-aminocyclopropane-1-carboxylate oxidase 2

G: 1-aminocyclopropane-1-carboxylate oxidase 2

H: 1-aminocyclopropane-1-carboxylate oxidase 2

hetero molecules

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

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	69.455, 95.343, 95.892
Angle α, β, γ (deg.)	90.06, 89.48, 89.99
Int Tables number	1
Space group name H-M	P1

#1: Protein	1-aminocyclopropane-1-carboxylate oxidase 2 / AtACO2 Mass: 34510.129 Da / Num. of mol.: 8 / Fragment: UNP residues 1-303 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Arabidopsis thaliana (thale cress) / Gene: ACO2, EI305, At1g62380, F24O1.10 / Production host: Escherichia coli (E. coli) References: UniProt: Q41931, aminocyclopropanecarboxylate oxidase
#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-6PC / PYRIDINE-2-CARBOXYLIC ACID / PICOLINIC ACID Mass: 123.109 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₅NO₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1274 / 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: 2.3 Å³/Da / Density % sol: 46.52 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: PEG 3350, citric acid

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL18U1 / Wavelength: 0.97791 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Apr 27, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97791 Å / Relative weight: 1
Reflection	Resolution: 2.1→50 Å / Num. obs: 140740 / % possible obs: 97.4 % / Redundancy: 3.5 % / R_merge(I) obs: 0.105 / Net I/σ(I): 10
Reflection shell	Resolution: 2.1→2.14 Å / Redundancy: 3.5 % / R_merge(I) obs: 0.431 / Mean I/σ(I) obs: 2.3 / CC_1/2: 0.907 / % possible all: 96.8

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155: ???)	refinement
HKL-2000		data processing
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.1→48.592 Å / SU ML: 0.23 / Cross valid method: FREE R-VALUE / σ(F): 1.98 / Phase error: 25.8

	R_factor	Num. reflection	% reflection
R_free	0.2181	2025	1.44 %
R_work	0.1706	-	-
obs	0.1713	140503	96.91 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.1→48.592 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18880	0	80	1274	20234

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	19366
X-RAY DIFFRACTION	f_angle_d	1.061	26147
X-RAY DIFFRACTION	f_dihedral_angle_d	18.053	11721
X-RAY DIFFRACTION	f_chiral_restr	0.068	2809
X-RAY DIFFRACTION	f_plane_restr	0.007	3430

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 (%)
2.0934-2.1457	0.291	140	0.2365	9400	X-RAY DIFFRACTION	92
2.1457-2.2037	0.2388	144	0.2073	9817	X-RAY DIFFRACTION	97
2.2037-2.2686	0.2469	131	0.2007	9944	X-RAY DIFFRACTION	97
2.2686-2.3418	0.2577	148	0.193	9823	X-RAY DIFFRACTION	97
2.3418-2.4255	0.2496	142	0.1932	9914	X-RAY DIFFRACTION	97
2.4255-2.5226	0.237	155	0.19	9909	X-RAY DIFFRACTION	97
2.5226-2.6374	0.254	142	0.1884	9917	X-RAY DIFFRACTION	97
2.6374-2.7764	0.2556	146	0.1906	9919	X-RAY DIFFRACTION	97
2.7764-2.9504	0.2494	140	0.1899	9935	X-RAY DIFFRACTION	97
2.9504-3.1781	0.2069	154	0.1865	9938	X-RAY DIFFRACTION	97
3.1781-3.4979	0.235	137	0.1654	9981	X-RAY DIFFRACTION	98
3.4979-4.0038	0.2074	148	0.1504	10036	X-RAY DIFFRACTION	98
4.0038-5.0435	0.1619	142	0.1286	10016	X-RAY DIFFRACTION	98
5.0435-48.6047	0.1852	156	0.1519	9928	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	3.7188	0.779	-0.4157	6.6355	-2.5794	3.9183	0.0394	0.3342	-0.471	-0.3219	0.0229	0.4406	0.6825	-0.3313	0.0198	0.2623	-0.0751	-0.0499	0.3478	-0.0589	0.3093	26.4595	-19.0625	5.9537
2	1.9599	-0.2966	-0.2776	3.1067	-0.5433	1.4555	0.0183	0.298	-0.2537	-0.1643	-0.0593	0.0546	0.2432	-0.2158	0.0276	0.2218	-0.0207	-0.0351	0.2749	-0.028	0.1417	31.506	-16.4724	7.1191
3	3.4111	0.8983	-0.598	7.5333	-2.0417	2.8095	-0.1188	0.0173	0.5409	-0.2138	0.3625	0.7738	-0.1196	-0.5452	-0.2296	0.2145	0.0922	-0.0379	0.4187	0.0315	0.356	20.9014	7.7761	7.0944
4	3.0664	0.2252	-0.7003	4.3288	-0.5774	2.4027	0.2611	0.6117	1.0301	-0.4671	-0.099	-0.2421	-0.251	0.2804	-0.066	0.3896	0.0175	0.0327	0.5245	0.2259	0.5759	38.4897	17.1802	-4.6471
5	3.1163	-0.4961	-0.1415	1.8074	-0.3452	2.1392	-0.4797	-0.2655	0.7305	0.3593	0.2006	-0.1222	-0.4503	-0.1943	0.0695	0.342	0.104	-0.0586	0.3436	-0.0786	0.2961	32.2094	10.7772	17.4036
6	3.2326	-2.2505	-0.3518	4.045	0.2027	1.5902	-0.0167	-0.0945	0.0383	0.3282	-0.0352	0.1246	-0.1584	-0.3041	-0.0209	0.1653	0.011	-0.002	0.3215	0.0033	0.1662	28.9846	-4.5929	17.4725
7	2.417	-0.2219	0.2238	1.3045	-0.1939	1.8572	0.0079	0.282	0.1679	-0.1325	-0.0538	0.0898	-0.0356	-0.1507	0.0153	0.1413	0.0183	0.0043	0.2723	0.0111	0.1638	36.1997	-2.2524	4.9221
8	2.2175	-0.4542	0.242	1.3481	-0.4405	1.7738	0.0444	0.1867	0.06	-0.0777	-0.054	0.0983	-0.0383	-0.0768	0.0379	0.1256	0.0146	-0.0065	0.1785	0.0139	0.135	40.8931	-5.4582	8.2732
9	2.4812	-0.855	0.2926	2.2142	-1.0683	1.9774	0.0008	0.0162	0.0123	-0.0125	-0.047	-0.1349	-0.1053	0.2125	0.0883	0.1821	-0.0013	0.0059	0.2768	0.0212	0.2034	53.7229	-4.6644	11.0348
10	2.4156	-1.6589	0.0074	5.0079	-0.3165	1.9316	0.0085	-0.1429	0.1784	0.0108	0.0488	0.1619	0.0448	-0.421	-0.0577	0.1739	-0.022	-0.0312	0.4361	-0.0364	0.1668	43.7696	-50.8259	-29.7667
11	6.1899	-0.1734	-2.2486	4.6846	-1.1774	6.4608	-0.0116	0.0062	0.7367	0.0982	-0.0706	-0.3074	-0.0911	0.2735	0.0225	0.1737	0.0066	-0.0666	0.2484	-0.067	0.3941	53.0364	-34.5982	-29.6974
12	7.5593	-6.9775	-1.3425	6.3447	1.6165	1.1019	0.1096	-0.2558	0.414	0.3214	-0.0952	-0.5551	-0.0064	-0.2495	-0.0828	0.2739	-0.0395	-0.0172	0.5024	-0.0035	0.1898	44.6542	-51.336	-18.2369
13	2.0719	-0.5417	0.2529	1.6996	-0.3827	2.01	0.1049	0.0025	0.086	-0.0125	-0.0649	-0.0052	0.0038	-0.1909	-0.0376	0.1563	-0.0223	0.0174	0.3223	-0.0242	0.1578	53.9404	-50.6418	-29.48
14	3.2335	0.3635	0.008	8.0571	-3.7759	4.8616	0.1873	-0.2566	-0.0552	0.0906	-0.3255	-0.6327	0.0826	0.4158	0.1317	0.1323	-0.0222	-0.0065	0.3963	-0.0053	0.2203	69.543	-52.2641	-24.668
15	2.9112	0.2909	0.1089	4.5883	1.2039	1.9374	-0.0163	-0.1192	-0.1248	0.063	0.145	-0.3965	0.536	0.4194	-0.1314	0.2964	0.1068	-0.0464	0.4022	0.039	0.2045	76.1011	-16.2789	-9.8076
16	6.3564	-3.6455	-4.2507	7.8731	3.1848	5.6582	0.1635	-0.3266	1.114	0.0752	0.1595	-0.2089	-0.3202	0.3713	-0.3297	0.2183	-0.0633	-0.0897	0.4043	0.004	0.3604	72.7991	13.9889	-2.8995
17	1.4979	0.2526	1.003	8.2116	6.923	6.7979	-0.2824	0.5329	0.3915	-1.041	0.0117	-0.0056	-0.7678	-0.6156	0.2799	0.3615	-0.0157	0.015	0.4625	0.1574	0.3998	72.4524	11.5717	-20.0961
18	8.0154	6.9288	-1.251	5.9692	-1.2567	1.1246	0.0758	0.3064	0.3228	-0.3727	-0.0945	0.4301	0.0044	0.2447	-0.0453	0.2432	0.0872	-0.0189	0.5648	0.0144	0.2076	76.1555	-3.6687	-20.1507
19	1.8314	0.3519	0.1274	1.5491	0.3286	2.1334	0.0839	0.0465	0.1044	-0.0077	-0.0287	0.0118	-0.0221	0.18	-0.0539	0.1442	0.0433	0.0187	0.3349	0.0277	0.1696	66.8913	-3.0112	-8.922
20	3.2637	-0.6612	0.6098	7.6227	5.0459	5.413	0.2095	0.2112	-0.0962	0.0214	-0.3371	0.3993	-0.0325	-0.5059	0.1395	0.1385	0.0365	0.0079	0.388	0.0491	0.2102	51.3322	-4.6385	-13.6963
21	2.7292	1.0388	1.3979	6.1112	0.093	1.8369	0.0366	-0.3371	-0.4436	0.1641	0.0176	-0.4299	0.4022	0.2156	-0.063	0.2113	0.074	-0.0279	0.3011	0.0481	0.1906	91.1929	-65.0335	-45.0488
22	5.7232	-3.2766	-1.1142	8.5473	3.8397	5.6101	-0.1026	0.1093	0.7369	0.1277	0.3155	-0.6312	-0.0938	0.5332	-0.2793	0.1503	-0.0661	-0.0207	0.3708	-0.0087	0.2938	99.9126	-39.8155	-45.5741
23	6.4768	1.7445	-2.6753	6.5037	-0.5938	6.1047	0.2616	-0.8565	1.3169	0.4035	-0.0293	0.1914	-0.2407	-0.2872	-0.3207	0.35	0.0297	-0.0194	0.4589	-0.206	0.5615	82.495	-30.5357	-33.6508
24	5.3442	1.2602	-0.1452	4.5791	2.4284	7.3867	-0.4298	0.4515	0.9075	-0.7497	-0.1143	0.2361	-0.5643	-0.1355	0.4587	0.3115	-0.0144	-0.0548	0.3131	0.1061	0.2984	88.5575	-36.8094	-55.7539
25	8.5802	7.5791	-1.8354	6.324	-1.5846	1.8721	-0.0584	0.1115	0.033	-0.1647	0.0798	-0.0823	-0.0813	0.2645	-0.0784	0.1667	0.0068	-0.0038	0.3113	0.0097	0.1786	91.8438	-52.1965	-55.8729
26	2.4927	0.6558	0.506	1.4174	0.3125	1.7147	0.0414	-0.2352	0.1025	0.103	-0.0709	-0.0857	-0.0025	0.1127	0.0371	0.1364	0.0136	0.0095	0.2353	0.0019	0.1402	82.7074	-51.1722	-44.6792
27	2.3487	1.1006	0.4706	2.9295	1.6438	2.0113	-0.034	-0.0752	0.1208	0.0309	-0.0617	0.1477	-0.0869	-0.1667	0.17	0.124	0.025	0.0186	0.2132	-0.0226	0.1733	67.0945	-52.2681	-49.4328
28	8.7713	0.0316	-2.3151	5.6203	1.7814	5.5735	0.073	-0.1812	0.677	-0.1328	-0.0088	-0.7085	-0.9918	0.4516	-0.0097	0.4776	-0.0951	-0.0605	0.2953	0.0258	0.3318	40.2117	16.8614	-41.4075
29	4.336	-1.0939	0.58	5.4406	-0.7099	3.3231	-0.2442	-0.1151	-0.2206	-0.0307	0.0077	-0.5804	0.2955	0.8076	0.1994	0.242	0.0636	0.0786	0.5061	0.0468	0.1781	46.1318	-4.2664	-41.1381
30	9.4279	-2.1653	4.6162	4.1407	-0.9067	2.3571	0.3132	0.5305	-0.7425	-0.5247	-0.3561	0.4987	1.0352	-0.032	-0.0217	0.7695	-0.0051	0.1039	0.557	-0.0983	0.5501	31.6107	-18.7237	-51.9277
31	2.6464	1.6599	-0.0946	6.406	2.0375	8.2282	-0.7741	-0.8064	-1.0541	0.738	0.3104	0.2755	0.8104	-0.133	0.4183	0.5091	0.1923	0.1973	0.5518	0.1934	0.5349	37.7709	-13.9479	-30.5524
32	7.495	-6.6948	0.936	7.3538	-1.1649	2.8221	-0.2457	-0.37	-0.2052	0.3694	0.0242	0.1195	0.0137	0.4945	0.2116	0.2119	0.0273	-0.0032	0.4999	0.0508	0.2134	41.3354	1.3202	-30.6807
33	2.1241	-0.7063	-0.6177	0.7849	-1.3193	4.2587	-0.2723	-0.5668	-0.1138	0.4097	0.0773	-0.1854	-0.0598	-0.0723	0.2393	0.1272	-0.0071	-0.022	0.4715	0.0236	0.2982	31.4617	1.9143	-29.2501
34	5.0017	-1.496	1.1541	5.6276	0.099	3.8246	0.1334	0.8555	-0.7583	-0.7381	-0.3035	0.1695	0.6616	-0.3243	0.1804	0.33	-0.0446	0.0218	0.5265	-0.0803	0.2947	29.9545	-9.3453	-52.2788
35	4.7585	-1.3016	-0.367	1.8255	1.0281	4.6321	-0.0704	0.084	0.0844	-0.1628	-0.0961	-0.0516	-0.1301	0.3007	0.1723	0.168	-0.0081	-0.0236	0.2729	0.0426	0.2166	35.3463	2.4638	-46.2202
36	0.7373	1.2734	1.331	4.829	1.9373	6.8867	0.1834	0.2887	-0.0106	-0.5548	-0.1932	-0.382	-0.0918	-0.093	0.0131	0.1526	-0.0269	0.0004	0.3227	0.0176	0.1651	30.7265	0.2349	-48.471
37	1.629	0.2142	0.7348	1.3488	-1.4499	2.5077	-0.1557	-0.3124	0.0116	0.2481	0.0426	0.0344	-0.0616	-0.1297	0.1286	0.1688	0.0004	-0.0009	0.405	-0.0073	0.1821	28.1683	2.0613	-32.6962
38	2.7007	0.9668	-0.2133	4.6201	2.9365	4.6294	-0.0546	-0.2651	0.1834	0.0319	-0.1809	0.403	-0.0284	-0.3407	0.2427	0.157	0.0331	-0.0187	0.4939	-0.0247	0.2469	16.2667	1.7751	-36.8501
39	6.0173	-3.2175	1.2859	8.396	-1.7242	4.7204	-0.1347	0.267	0.7488	0.0924	0.3553	-0.9173	-0.5012	0.1598	-0.1102	0.177	-0.0357	0.0238	0.3815	0.1017	0.383	60.3501	-31.8066	18.3315
40	2.7745	-2.8013	0.0221	7.5819	0.4288	1.3695	-0.1282	0.1612	0.0258	0.0557	0.1502	-0.2352	-0.0123	0.1774	-0.0177	0.1385	-0.0197	0.0456	0.3194	0.0246	0.1361	59.6248	-44.3538	18.9158
41	6.9166	-3.4633	4.7556	4.4515	-2.8134	5.2125	0.9507	1.4324	-1.6954	-0.5685	0.0305	0.0254	1.1835	0.2464	-0.9547	0.4742	0.0424	-0.1812	0.5898	-0.2552	0.7319	49.0573	-69.7923	6.4398
42	5.5576	1.6296	4.0815	4.0995	3.2259	6.165	0.1345	-0.1306	-0.7069	0.4605	-0.1097	-0.0562	0.4286	-0.4591	-0.0733	0.3041	0.0485	0.0412	0.3099	0.0011	0.3304	51.9025	-61.7251	23.7803
43	4.6251	-5.7717	0.5871	8.3757	-0.9057	1.5528	-0.1333	-0.2362	-0.1632	0.2321	0.1722	0.1265	0.0952	0.2521	-0.0413	0.1795	0.006	-0.0102	0.3344	0.0193	0.1928	57.8393	-46.2592	29.3809
44	2.1054	-0.3315	-0.1289	1.2373	0.6601	1.8388	0.0075	0.413	-0.0812	-0.0973	-0.0342	-0.0171	0.0664	0.1283	0.0185	0.1541	0.0116	0.004	0.3035	0.0125	0.1636	48.5413	-47.3054	18.2084
45	4.3123	0.069	-0.9169	4.7604	3.1818	6.0517	-0.0588	0.1151	0.1356	-0.1731	-0.2062	0.5058	-0.1181	-0.4358	0.2656	0.1113	0.0043	-0.0247	0.276	0.0001	0.2241	33.0728	-46.2633	23.1223
46	7.319	2.2203	0.6732	3.3594	-4.5468	8.4813	-0.1503	-0.582	0.6643	0.4457	0.7172	0.7424	-0.929	-1.0489	-0.5165	0.2924	0.0954	-0.0049	0.41	-0.1705	0.4051	59.8547	16.2191	-56.8666
47	2.2789	1.6627	0.1087	4.7559	-0.488	1.2066	-0.0288	-0.1877	0.0764	0.0911	0.057	0.317	0.0718	-0.194	-0.0515	0.1584	0.0184	0.0312	0.3523	-0.0149	0.1426	61.2895	2.9613	-57.2711
48	3.791	0.387	2.0332	2.1343	-0.3037	5.1072	0.4466	-0.2556	-1.0073	0.022	0.1068	-0.0507	0.5835	0.4297	-0.4558	0.3044	0.016	-0.0459	0.3795	0.0969	0.5436	70.2362	-17.5801	-54.5192
49	2.1678	0.3059	0.115	1.0407	-0.3788	1.4353	-0.0273	-0.296	-0.0487	0.068	-0.0082	0.0019	0.0218	-0.1403	0.0319	0.1482	0.0128	0.0025	0.2856	-0.02	0.1542	70.4547	0.6676	-58.8061
50	4.4882	0.4942	-0.8343	5.7916	-3.2807	6.2252	0.0326	-0.0811	0.1914	0.1243	-0.134	-0.5351	0.0156	0.4722	0.1099	0.1018	0.0179	-0.0165	0.2891	-0.0108	0.2301	87.7803	1.5132	-61.5197
51	8.475	-0.097	-3.1397	8.7013	-1.0384	4.8948	0.072	-0.0201	0.6491	0.0125	-0.0959	0.6645	-1.0126	-0.3177	0.0777	0.4195	0.0521	-0.0481	0.2608	-0.0248	0.2596	80.8066	-30.7035	3.2187
52	2.8161	0.6748	-0.4236	3.3737	0.389	3.3297	-0.3014	0.0989	-0.682	0.0984	0.0659	-0.1039	0.6606	-0.3103	0.1989	0.3354	-0.0444	0.0895	0.424	-0.0172	0.3185	80.8296	-58.3961	2.4538
53	3.9868	3.1123	0.0334	5.475	0.3152	2.8547	-0.1642	0.3542	-0.2653	-0.2166	-0.0732	-0.1806	0.0566	-0.3799	0.2156	0.219	-0.0209	-0.0077	0.5297	-0.0517	0.2089	79.4949	-46.4168	-7.6439
54	3.1087	0.6453	-0.548	1.4767	0.098	3.586	-0.1019	-0.0557	-0.0802	0.0674	-0.0222	0.0114	0.1058	0.0057	0.1344	0.1444	0.0222	-0.0222	0.315	-0.0083	0.2065	87.8253	-47.9486	4.094
55	0.4974	-1.0724	1.6601	5.2161	-1.9624	6.5803	0.1373	-0.2344	0.0606	0.5253	-0.1109	0.5782	-0.0419	0.0484	-0.0716	0.1683	0.045	0.0143	0.2794	-0.0284	0.165	90.0832	-47.4492	10.1558
56	2.3358	0.6278	0.073	1.1243	0.8555	1.9942	-0.1371	0.2587	0.0674	-0.1446	0.0066	0.0076	-0.0148	0.1128	0.1183	0.1967	0.0284	-0.0351	0.3974	0.052	0.1906	92.6467	-45.641	-5.6992
57	4.3495	0.2419	-0.8386	4.5054	-3.3244	5.9956	-0.1118	0.429	0.2455	0.0387	-0.2132	-0.3403	-0.0956	0.4777	0.3058	0.1569	-0.0172	-0.0313	0.4647	0.0182	0.2407	104.5631	-46.0071	-1.5729

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 5 through 19 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 20 through 45 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 46 through 63 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 64 through 90 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 91 through 110 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 111 through 139 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 140 through 215 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 216 through 268 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 269 through 303 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 6 through 74 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 75 through 110 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 111 through 139 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 140 through 268 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 269 through 303 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 6 through 45 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 46 through 90 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 91 through 110 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 111 through 139 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 140 through 268 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 269 through 303 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 5 through 45 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 46 through 63 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 64 through 90 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 91 through 110 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 111 through 139 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 140 through 268 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 269 through 303 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 6 through 33 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 34 through 63 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 64 through 90 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 91 through 110 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 111 through 139 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 140 through 165 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 166 through 185 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 186 through 227 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 228 through 246 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 247 through 268 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 269 through 303 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 6 through 18 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 19 through 63 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 64 through 84 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 85 through 110 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 111 through 139 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 140 through 268 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 269 through 303 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 6 through 19 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 20 through 63 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 64 through 110 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 111 through 268 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 269 through 303 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 6 through 33 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 34 through 110 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 111 through 139 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 140 through 227 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 228 through 246 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 247 through 268 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 269 through 303 )

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