PDB-4z14: Recombinantly expressed latent aurone synthase (polyphenol oxidase)

Basic information

• Entry: Database: PDB / ID: 4z14
• Title: Recombinantly expressed latent aurone synthase (polyphenol oxidase)
• Components: Aurone synthase
• Keywords: OXIDOREDUCTASE / Polyphenol oxidase / Type III copper protein / Aurone synthase / Latent

Function / homology

Function:

catechol oxidase activity / pigment biosynthetic process / metal ion binding

Domain/homology:

Polyphenol oxidase / Polyphenol oxidase, C-terminal / Protein of unknown function (DUF_B2219) / Polyphenol oxidase, central domain / Polyphenol oxidase middle domain / di-copper center containing domain from catechol oxidase / Di-copper center containing domain from catechol oxidase / Tyrosinase CuA-binding region signature. / Common central domain of tyrosinase / Tyrosinase and hemocyanins CuB-binding region signature. / Tyrosinase copper-binding domain / Di-copper centre-containing domain superfamily / Orthogonal Bundle / Mainly Alpha

Component:

COPPER (II) ION / Aurone synthase

• Biological species: Coreopsis grandiflora (plant)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.53 Å
• Authors: Molitor, C. / Mauracher, S.G. / Rompel, A.

Funding support

Austria, 1items

Organization	Grant number	Country
Austrian Science Fund	P25217-N28	Austria

• Citation: Journal: To Be Published; Title: Recombinantly expressed latent aurone synthase (polyphenol oxidase); Authors: Molitor, C. / Mauracher, S.G. / Rompel, A.

History

Deposition	Mar 26, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Jun 29, 2016	Provider: repository / Type: Initial release
Revision 1.1	Nov 21, 2018	Group: Advisory / Data collection / Derived calculations Category: pdbx_validate_close_contact / struct_conn / struct_conn_type
Revision 1.2	Jan 10, 2024	Group: Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_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

Assembly

Deposited unit

D: Aurone synthase

B: Aurone synthase

H: Aurone synthase

F: Aurone synthase

C: Aurone synthase

E: Aurone synthase

G: Aurone synthase

A: Aurone synthase

hetero molecules

Summary:

• 476 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	475,654	24
Polymers	474,638	8
Non-polymers	1,017	16
Water	15,601	866

1

D: Aurone synthase

hetero molecules

Summary:

• defined by author
• 59.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,457	3
Polymers	59,330	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

B: Aurone synthase

hetero molecules

Summary:

• defined by author
• 59.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,457	3
Polymers	59,330	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

H: Aurone synthase

hetero molecules

Summary:

• defined by author
• 59.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,457	3
Polymers	59,330	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

4

F: Aurone synthase

hetero molecules

Summary:

• defined by author
• 59.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,457	3
Polymers	59,330	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

5

C: Aurone synthase

hetero molecules

Summary:

• defined by author
• 59.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,457	3
Polymers	59,330	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

6

E: Aurone synthase

hetero molecules

Summary:

• defined by author
• 59.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,457	3
Polymers	59,330	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

7

G: Aurone synthase

hetero molecules

Summary:

• defined by author
• 59.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,457	3
Polymers	59,330	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

8

A: Aurone synthase

hetero molecules

Summary:

• defined by author
• 59.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	59,457	3
Polymers	59,330	1
Non-polymers	127	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	62.850, 103.790, 175.560
Angle α, β, γ (deg.)	100.69, 91.90, 105.18
Int Tables number	1
Space group name H-M	P1

Components

#1: Protein

D B H F C E G A
Aurone synthase

Details:

Mass: 59329.715 Da / Num. of mol.: 8 / Fragment: UNP RESIDUES 86-602
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Coreopsis grandiflora (plant) / Production host: Escherichia coli (E. coli) / References: UniProt: A0A075DN54

#2: Chemical

D-700 D-701 B-700 B-701 H-700 H-701 F-700 F-701 C-700 C-701 E-700 E-701 G-700 G-701 A-700 A-701
ChemComp-CU / COPPER (II) ION

Details:

Mass: 63.546 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Cu

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 866 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.28 ų/Da / Density % sol: 45.98 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, hanging drop; Details: 15 % PEG 4000, 100 mM magnesium chloride, 60 mM sodium citrate, pH 7.4; PH range: 7.4

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: PETRA III, DESY / Beamline: P11 / Wavelength: 1.0247 Å
• Detector: Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Apr 7, 2013
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.0247 Å / Relative weight: 1
• Reflection: Resolution: 2.53→47.91 Å / Num. obs: 136987 / % possible obs: 97.94 % / Redundancy: 1.97 % / R_merge(I) obs: 0.134 / Net I/σ(I): 3.6
• Reflection shell: Resolution: 2.53→2.62 Å / Redundancy: 2.02 % / R_merge(I) obs: 0.965 / Mean I/σ(I) obs: 0.8 / % possible all: 96.71

Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
PHASER		phasing
XSCALE		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4Z0Y

4z0y

Resolution: 2.53→47.543 Å / SU ML: 0.43 / Cross valid method: FREE R-VALUE / σ(F): 1.95 / Phase error: 28.63 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.2525	6847	5 %
Rwork	0.208	-	-
obs	0.2103	136897	97.88 %

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

Refinement step

Cycle: LAST / Resolution: 2.53→47.543 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	31486	0	16	866	32368

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	32436
X-RAY DIFFRACTION	f_angle_d	0.625	44008
X-RAY DIFFRACTION	f_dihedral_angle_d	9.963	11670
X-RAY DIFFRACTION	f_chiral_restr	0.027	4674
X-RAY DIFFRACTION	f_plane_restr	0.003	5804

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.53-2.5587	0.3841	224	0.3491	4252	X-RAY DIFFRACTION	98
2.5587-2.5889	0.3678	229	0.3419	4354	X-RAY DIFFRACTION	97
2.5889-2.6204	0.3789	223	0.336	4238	X-RAY DIFFRACTION	95
2.6204-2.6536	0.3528	225	0.3215	4280	X-RAY DIFFRACTION	98
2.6536-2.6885	0.3463	225	0.3224	4275	X-RAY DIFFRACTION	96
2.6885-2.7253	0.3649	226	0.3187	4275	X-RAY DIFFRACTION	96
2.7253-2.7643	0.3614	225	0.3139	4279	X-RAY DIFFRACTION	98
2.7643-2.8055	0.3597	228	0.3044	4335	X-RAY DIFFRACTION	97
2.8055-2.8493	0.337	224	0.2957	4249	X-RAY DIFFRACTION	96
2.8493-2.8961	0.3264	226	0.2917	4307	X-RAY DIFFRACTION	98
2.8961-2.946	0.3275	230	0.2888	4359	X-RAY DIFFRACTION	98
2.946-2.9995	0.3376	227	0.2868	4329	X-RAY DIFFRACTION	97
2.9995-3.0572	0.2927	231	0.2651	4382	X-RAY DIFFRACTION	100
3.0572-3.1196	0.2785	230	0.2501	4362	X-RAY DIFFRACTION	98
3.1196-3.1874	0.2957	226	0.2392	4309	X-RAY DIFFRACTION	98
3.1874-3.2616	0.27	232	0.2249	4391	X-RAY DIFFRACTION	99
3.2616-3.3431	0.2697	229	0.2215	4363	X-RAY DIFFRACTION	98
3.3431-3.4335	0.2582	232	0.2147	4395	X-RAY DIFFRACTION	99
3.4335-3.5345	0.2726	227	0.2128	4319	X-RAY DIFFRACTION	98
3.5345-3.6485	0.2864	231	0.2037	4391	X-RAY DIFFRACTION	99
3.6485-3.7789	0.2184	228	0.1912	4335	X-RAY DIFFRACTION	98
3.7789-3.9301	0.218	228	0.1798	4334	X-RAY DIFFRACTION	97
3.9301-4.1089	0.2011	229	0.166	4339	X-RAY DIFFRACTION	99
4.1089-4.3254	0.2203	230	0.1612	4375	X-RAY DIFFRACTION	99
4.3254-4.5962	0.1813	229	0.1458	4358	X-RAY DIFFRACTION	99
4.5962-4.9507	0.1924	232	0.1424	4394	X-RAY DIFFRACTION	99
4.9507-5.4483	0.2059	230	0.1614	4374	X-RAY DIFFRACTION	99
5.4483-6.2351	0.2261	232	0.1758	4403	X-RAY DIFFRACTION	99
6.2351-7.8499	0.2085	230	0.1724	4382	X-RAY DIFFRACTION	99
7.8499-47.5513	0.1994	229	0.161	4312	X-RAY DIFFRACTION	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	1.4083	0.5854	-0.4596	0.4426	-0.583	0.6627	0.0151	0.0936	-0.2183	-0.0618	-0.114	-0.1566	0.2415	-0.1101	-0.0003	0.3337	0.0371	-0.0488	0.4593	-0.0684	0.3374	15.8956	-43.2947	157.4206
2	2.041	1.1068	-0.2035	0.8023	-0.4793	0.7526	0.0839	-0.1293	-0.2162	0.2184	-0.0682	-0.2597	0.071	0.15	-0	0.2681	0.0257	-0.0057	0.424	-0.036	0.3997	16.8331	-38.8862	157.5223
3	0.8284	0.3994	1.0684	0.6587	0.1903	1.3652	0.1292	-0.0893	0.3303	-0.1621	-0.1156	-0.2369	-0.2501	0.0844	0.0133	0.2534	-0.0216	0.0319	0.3822	-0.0106	0.4051	17.9964	-22.9028	151.4969
4	0.8883	0.8209	0.6412	0.8354	0.5725	0.3497	0.0757	-0.0403	0.0274	0.0876	-0.4364	0.3392	-0.2332	-0.0961	-0.0517	0.3187	0.0342	0.0549	0.5448	-0.0453	0.495	-0.5522	-24.4145	150.4376
5	1.2179	0.6724	0.1382	0.9368	-0.1911	0.6001	0.1569	0.2311	-0.4825	-0.1116	-0.0425	0.0581	-0.0881	-0.1563	0	0.3196	-0.0184	0.0349	0.4175	-0.0068	0.4128	9.4675	-31.8371	149.1281
6	0.2676	-0.4156	-0.3047	0.5297	0.4592	0.7437	0.0129	-0.6459	0.0753	0.2903	0.0649	0.2118	-0.1301	-0.0365	-0.0001	0.4055	-0.0831	0.0391	0.5399	0.0071	0.4681	5.6452	-39.5057	166.9252
7	0.4786	-0.2538	-0.3408	0.026	0.3339	0.6247	-0.1197	-0.4026	-0.0138	0.2105	0.1761	-0.0423	-0.3284	-0.0472	-0.0005	0.5291	-0.1026	0.0053	0.3973	0.0253	0.4213	-3.3838	-18.4707	159.3972
8	1.219	0.8394	0.573	1.2996	-0.6387	1.7043	-0.1024	0.3797	-0.4687	-0.1387	-0.2936	0.0538	0.0437	-0.4007	-0.2716	0.2445	-0.0179	0.0056	0.6461	-0.1439	0.5359	-16.8814	-32.3414	145.8098
9	1.1637	1.0687	-0.0294	0.782	-0.1116	0.2332	-0.0387	0.0937	-0.3505	-0.0198	-0.1455	0.0462	0.0732	-0.2054	-0.0003	0.3643	0.0466	0.042	0.5669	-0.0974	0.4925	-12.7799	-29.5752	146.9662
10	1.6475	-0.1217	-0.5763	0.4106	0.3222	0.7516	-0.0686	0.0988	-0.3896	-0.1247	0.0186	-0.0864	0.2575	-0.2379	-0	0.4206	-0.0041	-0.0376	0.4045	0.0443	0.4076	50.9167	-26.7264	72.1567
11	0.5724	-1.3427	0.4095	3.1833	-0.9557	0.294	-0.3562	0.0733	0.0895	0.8235	0.2112	-0.5298	-0.2471	0.0592	0.0067	0.3319	-0.0947	-0.0082	0.4326	-0.0418	0.6949	59.6909	-4.0271	75.6885
12	1.0167	0.5927	-0.2976	1.7935	0.0384	0.0968	-0.0048	-0.1698	-0.3994	-0.0109	-0.0094	-0.1711	0.2724	0.1482	0.0026	0.2927	-0.0004	-0.0156	0.4477	0.0181	0.5319	49.5127	-25.7267	71.5309
13	0.4398	0.5802	0.5903	1.561	0.3692	0.8316	0.1194	-0.1231	0.1716	-0.0983	-0.0353	-0.0909	-0.3117	0.3716	0.0044	0.2033	-0.0291	0.0173	0.4335	0.0269	0.377	54.2202	-7.2844	68.237
14	1.4175	0.4564	0.5228	0.2339	0.3235	0.6864	-0.4438	0.6042	0.0478	-0.0191	-0.2255	0.5456	-0.076	-0.0157	-0.6826	0.3108	0.0516	0.0314	0.4765	-0.0033	0.6599	41.7412	-3.2453	56.4175
15	2.0557	-1.2181	0.4207	1.3373	-0.0715	0.4915	0.0534	-0.0315	-0.2777	-0.0509	-0.0486	-0.0222	0.0403	-0.083	0.0028	0.2135	-0.0423	-0.004	0.3495	-0.0151	0.3713	39.4737	-16.5276	70.8477
16	0.0725	0.0941	-0.0249	0.1046	0.0687	0.1049	0.056	-0.2133	-0.0747	-0.1042	0.0815	0.0994	-0.0632	-0.0813	0.0001	0.3602	-0.0319	0.0061	0.497	-0.0345	0.4422	33.2158	-4.7578	76.4057
17	2.5096	-0.0523	-0.5848	0.4913	-0.8211	1.4178	0.0092	0.1213	-0.3786	-0.0838	-0.0886	0.1164	0.0055	0.1537	0	0.2571	-0.0148	-0.0026	0.4295	-0.0993	0.534	17.782	-15.3621	61.0971
18	2.5653	0.5675	-0.611	0.9174	-1.3029	1.4711	-0.1155	0.1336	-0.225	-0.0512	0.0731	0.0116	0.0902	0.1338	-0.0018	0.3503	0.0379	-0.0151	0.5023	-0.1176	0.5237	22.2405	-12.525	61.9566
19	1.4053	-0.2924	0.5203	0.8661	-0.2645	0.9242	0.0948	0.1922	0.334	0.2959	0.02	0.0653	-0.3258	-0.0883	0.0019	0.627	0.0122	0.0413	0.4363	-0.0393	0.4381	-5.1303	69.9941	24.6509
20	0.7225	0.3521	0.1504	0.8166	0.4253	0.7596	0.0004	0.0802	0.2082	0.2592	-0.034	0.121	-0.1746	-0.3377	-0	0.4587	-0.0303	0.0042	0.3127	0.0303	0.3885	-4.9784	69.5122	24.4692
21	0.9998	0.3693	0.1281	1.7234	0.1858	0.8756	-0.125	0.1959	-0.3126	0.1872	-0.0296	-0.1499	0.2799	-0.3003	-0.0011	0.4094	-0.0286	0.0007	0.3259	0.02	0.3425	-7.6871	48.2733	19.8895
22	0.0697	-0.3324	0.1067	0.8586	0.1123	-0.0754	-0.089	0.0721	0.2327	0.1542	0.0462	-0.0458	-0.1046	-0.0099	0	0.4201	-0.0235	-0.0611	0.3409	0.0499	0.3614	3.1705	56.6631	19.0823
23	1.2749	0.141	-0.5126	0.8523	0.3806	0.7266	-0.0723	-0.0151	0.3255	0.6429	0.0393	-0.4584	-0.1353	0.1446	-0.0267	0.5707	-0.0208	-0.1496	0.2436	-0.0077	0.2329	8.7855	58.2542	30.0069
24	4.253	2.1361	-2.4274	3.6615	0.4172	2.4219	0.5716	0.3192	0.3038	0.846	0.2819	-0.0929	0.536	0.3334	0.5264	0.4866	-0.1304	-0.1612	1.1168	0.0387	0.3985	28.6717	52.7492	-0.6623
25	1.9823	0.2542	-0.6392	1.0208	-0.1452	1.8739	-0.0646	0.1293	0.1603	0.1442	-0.0669	-0.3236	-0.0244	0.0904	-0	0.408	-0.0643	-0.0464	0.3751	0.0397	0.3871	20.9131	48.3336	11.0212
26	0.6345	0.3219	0.2007	0.4066	0.4635	0.5678	0.0819	0.2135	0.0992	0.0432	-0.5412	0.1444	0.0183	-0.1682	-0.0998	0.3908	0.0399	-0.0806	0.5605	0.0088	0.4686	9.8847	52.4517	11.5803
27	1.4104	-0.7622	-0.8245	0.817	-0.3256	1.3652	-0.1598	0.0738	-0.0211	0.0361	-0.1718	-0.1889	-0.2962	0.2736	0	0.4138	-0.0956	-0.104	0.3985	0.0769	0.4458	21.3502	51.2619	12.2381
28	0.9289	-0.1047	-0.6894	-0.0724	-0.2653	1.8923	0.1729	-0.3494	0.6653	1.1315	0.2243	0.1263	-0.7095	-0.3754	2.041	0.8215	0.3138	0.1588	0.3766	-0.1891	0.3329	19.8854	50.3707	110.5673
29	0.2212	0.2269	-0.2194	0.583	-0.0272	0.2624	0.2018	0.1689	0.4004	0.4584	0.1624	-0.2333	-0.5541	0.1238	-0	0.7587	0.0889	0.104	0.5867	0.081	0.794	22.7719	56.4285	105.0653
30	0.2182	-0.2462	0.4472	1.5316	-0.3785	1.9597	0.0908	0.0217	0.1807	0.6036	0.1553	0.0231	-0.2615	-0.1185	0.035	0.6691	0.1095	0.0944	0.3992	0.0015	0.4033	20.2352	40.3494	111.0044
31	0.4658	-0.0761	-0.0352	0.204	0.0587	0.0126	-0.8073	0.1668	-1.1321	-0.4453	0.4503	-0.4278	0.8588	0.0973	-0.0128	0.7841	0.0585	0.0198	0.5581	-0.1597	0.6657	25.7544	24.2253	99.5812
32	1.2304	0.1515	-0.2678	0.9415	-0.9383	0.8749	0.1167	-0.1493	0.0693	0.3046	0.0117	-0.0532	-0.389	0.0897	0.0088	0.6206	0.0235	-0.0257	0.3507	-0.026	0.3386	32.3435	38.4103	107.8237
33	1.0633	-0.0988	-0.1544	1.0489	-0.378	1.1433	0.0492	-0.2372	0.1683	0.328	-0.0359	-0.0834	-0.313	0.1909	-0.0007	0.6403	-0.0554	0.008	0.4386	-0.0527	0.4499	39.0239	37.2103	108.024
34	0.7434	-0.9141	-0.9155	1.0802	0.8905	1.0549	0.1823	0.2755	0.2029	-0.0901	-0.1838	-0.3254	-0.1682	-0.0292	0.002	0.3912	-0.0812	-0.0385	0.4822	0.0706	0.3881	46.8299	29.8948	99.7357
35	0.1456	-0.1882	-0.259	0.1797	0.1768	0.4474	0.0287	-0.0409	-0.0292	0.354	-0.0298	0.097	-0.3262	0.1718	0.0001	0.699	-0.0607	-0.0196	0.6125	0.0442	0.4961	37.2275	35.0375	97.9574
36	1.6481	-0.2385	-1.294	0.5896	0.1785	0.8918	0.3574	-0.0575	0.2008	-0.0002	-0.197	-0.2588	-0.1262	0.3773	-0.0037	0.456	-0.0348	-0.0291	0.4979	0.0286	0.4269	48.5391	32.3982	99.5367
37	0.2862	0.1936	0.1619	1.2547	0.3921	0.1062	0.0617	-0.2559	-0.5817	0.265	-0.1757	0.0433	0.5889	-0.3076	0	0.6692	-0.0018	0.0115	0.623	0.0588	0.6678	-13.0142	-6.5962	28.7625
38	1.7094	0.9513	0.1427	0.9383	0.1022	1.0623	0.0147	0.0313	-0.3575	-0.0378	0.0035	-0.0057	0.1166	-0.0803	0.0005	0.3155	-0.002	-0.0181	0.2423	0.0704	0.3399	-13.8875	3.2158	23.3361
39	1.4272	-0.5606	0.9774	1.7936	0.4168	0.9863	-0.0914	-0.0214	0.2372	-0.0383	-0.0675	0.2448	-0.2409	-0.1637	-0.0008	0.3591	-0.0162	-0.0191	0.2805	0.0171	0.3631	-12.0345	19.9923	27.8294
40	2.3104	0.7695	-0.2109	0.3105	-0.1686	0.9898	-0.0154	-0.3142	0.04	0.07	0.1178	-0.0997	0.0072	0.1069	-0.0001	0.3336	-0.0005	-0.0207	0.2769	0.0258	0.3273	-1.4817	12.5699	28.3593
41	1.7222	0.4613	0.6638	0.8251	0.5271	0.2132	-0.2493	0.3851	-0.351	-0.3809	0.1869	-0.0086	-0.1303	-0.0148	-0.0067	0.474	0.0459	0.0167	0.3273	0.0023	0.3948	-2.5605	4.6123	14.3726
42	0.9865	0.4074	-0.1997	0.2758	0.1695	0.508	-0.0021	-0.4066	0.3094	-0.3361	-0.1983	0.1497	0.0393	0.0883	-0.0918	0.3944	0.0408	-0.1323	0.3494	-0.1009	0.5597	24.4255	26.6532	31.2221
43	0.0873	-0.1946	-0.3842	1.2718	-0.5034	2.155	-0.2212	-0.6124	-0.1938	0.1648	0.0003	-0.4736	-0.2396	0.8709	-0.575	0.3346	0.091	-0.077	0.65	-0.0248	0.2202	24.5093	11.6717	36.6739
44	1.7908	-0.9073	-0.3411	0.622	0.4481	0.2615	-0.1708	0.0366	-0.4196	0.0984	0.0116	0.0679	0.1162	-0.1341	-0.0366	0.4025	0.0368	-0.0235	0.3651	0.0668	0.285	16.2548	12.7801	30.5975
45	2.6484	-0.5125	-0.6091	0.6672	-0.4421	1.4503	-0.0755	0.0398	-0.2284	0.0975	0.0009	0.05	-0.0784	-0.0043	-0	0.4036	0.0196	-0.024	0.4074	-0.0563	0.477	16.0887	14.5278	31.3026
46	2.11	0.4289	0.9653	0.2603	-0.2869	0.9459	-0.0375	-0.0441	-0.343	0.1422	0.018	0.2431	0.3837	-0.3415	-0	0.6904	0.0223	0.027	0.4416	-0.0973	0.5227	13.7224	-20.2176	111.6135
47	0.297	0.0989	-0.0059	0.191	0.0634	0.0134	-0.2938	0.615	-0.0774	-0.123	0.3274	-0.008	-0.5304	-0.4113	-0.0001	0.5541	0.0826	-0.0314	0.5075	0.0121	0.4382	2.54	-6.3238	108.0444
48	1.1859	-0.0445	-0.4248	1.2856	0.0002	1.0532	-0.0794	-0.0736	-0.2455	0.0849	-0.0418	0.0652	0.2871	-0.2159	-0.0016	0.4539	0.0583	-0.0464	0.3743	0.0327	0.4646	15.7782	-19.3571	111.2398
49	1.0823	0.3651	0.4503	0.209	-0.0501	0.5337	-0.3304	-0.0104	0.1701	0.007	0.1958	0.1369	-0.0697	0.022	-0	0.4981	0.0879	-0.0483	0.4835	-0.0284	0.4449	15.8573	2.8354	116.0587
50	1.1324	-0.0356	0.2993	0.4999	-0.0273	-0.0685	-0.1177	-0.0798	-0.1974	0.1807	0.0075	0.0084	0.1875	-0.0532	-0.0101	0.4009	0.0987	0.0356	0.3484	0.0489	0.2948	25.3233	-5.7587	114.8586
51	1.3448	-0.1738	-0.0971	1.3227	-0.1806	0.3734	-0.056	0.3324	-0.3701	-0.0296	0.1164	-0.1341	0.0188	0.1513	0.0024	0.4091	0.0417	0.0179	0.399	-0.0236	0.2785	25.8841	-11.696	101.5928
52	0.7474	0.3111	-0.172	0.7417	0.7186	1.4508	-0.263	-0.4642	0.0497	0.2297	0.8585	-0.243	0.3182	0.3936	1.4303	0.8462	0.1563	-0.1546	0.8082	0.018	0.4568	50.5938	-3.5305	127.496
53	1.0144	-0.0608	0.222	1.1621	0.7439	0.4669	-0.1555	-0.3217	-0.2106	-0.0616	-0.0036	-0.2057	-0.0754	0.276	-0.0215	0.4566	0.2051	-0.086	0.5916	0.0104	0.4153	45.5736	-6.6534	116.9278
54	1.3218	-0.6868	-0.2867	1.3494	0.8256	1.3194	-0.1574	-0.0334	-0.1956	0.0457	0.111	-0.2838	-0.136	-0.0777	-0.0225	0.4905	0.1047	-0.0798	0.5108	-0.0234	0.3424	42.9827	-3.4294	118.5045
55	1.1828	0.0301	-0.1825	0.4284	-0.6158	0.7544	-0.0425	-0.0182	0.3514	0.0086	-0.0751	-0.301	-0.6681	0.1452	0.0001	0.7563	0.0006	0.0453	0.6109	-0.0345	0.566	6.0714	33.533	142.4527
56	1.9866	-0.9518	0.8624	1.67	-0.3868	0.4476	-0.0084	-0.0031	0.288	-0.2375	0.0911	-0.2963	-0.0717	0.0342	0	0.4646	-0.0662	0.097	0.4668	-0.0066	0.429	8.2676	24.1965	139.9535
57	0.5505	0.0823	-0.5816	1.6201	-0.2519	0.6706	-0.0531	-0.0362	0.0759	0.0118	-0.1086	-0.2609	0.5817	0.3415	-0.0001	0.4195	0.0025	0.0358	0.4324	0.0197	0.416	10.5164	7.5648	149.6384
58	0.7579	0.467	-0.829	0.5851	-0.1562	0.8041	-0.08	0.1558	0.0435	-0.1568	-0.024	-0.1673	0.1347	-0.015	-0.0045	0.4442	-0.0567	0.0179	0.3314	0.0295	0.2543	-1.1421	16.142	149.151
59	0.5099	0.1893	0.1755	0.3178	-0.2778	0.2712	-0.0298	0.3501	-0.2139	-0.4137	0.0878	-0.1319	0.1557	-0.017	-0.0092	0.5529	-0.1386	0.0513	0.5522	0.0561	0.3724	-4.8517	23.681	134.1052
60	1.0551	0.319	-0.7928	-0.0826	-0.2598	0.3256	-0.174	0.1822	-0.0021	-0.1572	0.1593	-0.0003	0.1994	-0.2531	0.0001	0.5792	-0.0495	0.0556	0.5406	-0.0699	0.3994	-10.9363	4.2913	147.0532
61	0.9781	-0.9676	-0.1419	1.1409	0.3089	0.1382	0.1608	-0.1967	-0.238	-0.0978	-0.1551	-0.0275	0.0593	-0.4711	0.0001	0.4719	-0.0657	0.0115	0.5326	0.0044	0.3121	-24.3799	9.6906	156.8318
62	1.6787	0.5807	-0.6655	0.4286	-0.6439	0.9155	-0.0445	0.6004	0.2261	-0.0175	-0.0966	0.2284	0.0051	-0.0034	-0.1453	0.4245	-0.0141	0.015	0.5086	-0.1144	0.3445	-12.3298	9.138	160.7293
63	0.8216	-0.5718	-0.5074	0.3681	0.1601	1.0923	-0.1582	0.2924	0.0177	-0.1648	0.0643	-0.0848	0.0487	0.1247	-0	0.3767	-0.1449	-0.0124	0.4666	0.0325	0.3296	-15.7981	13.3715	157.1064
64	0.9126	-0.7351	0.3562	0.9151	-0.2903	0.1781	-0.2472	-0.5026	0.6898	-0.1289	-0.0431	-0.378	-0.5267	-0.1007	-0.1247	0.7957	-0.0526	0.0611	0.6843	-0.0466	0.6859	41.0665	51.8798	59.044
65	1.1402	-1.0485	0.4158	0.9168	-0.3535	0.1653	0.1963	0.2779	-0.9567	-0.3307	0.4121	0.2592	0.1179	0.1487	0.0923	0.6293	-0.0711	0.1173	0.5765	-0.0654	0.5304	51.3928	26.5973	50.462
66	0.3989	-0.4904	0.0962	0.7452	0.309	0.5149	-0.2186	0.0553	0.545	0.1103	0.1424	-0.4066	-0.1419	-0.0056	-0.0001	0.5005	0.0149	0.0305	0.4974	-0.0081	0.7095	40.3241	47.3074	59.5364
67	0.7956	0.1163	-0.8016	1.3856	0.5914	1.113	-0.0333	0.1922	-0.1798	-0.241	0.1029	-0.3877	0.0411	0.3737	0.0001	0.4368	-0.0312	0.1117	0.4378	0.0036	0.5645	47.5697	31.3968	57.4104
68	0.8423	0.8202	-0.0543	0.9553	-0.4408	0.5087	-0.1449	0.0006	-0.1572	-0.0121	0.1376	-0.1449	0.0516	-0.0139	-0	0.5362	0.0364	0.0295	0.4749	-0.0572	0.5487	31.1845	24.7444	65.8254
69	0.748	0.1634	0.0129	0.6163	0.0422	0.356	-0.0644	-0.0423	0.277	-0.1464	0.0333	-0.1783	-0.1101	0.1844	-0	0.4643	0.0049	0.019	0.3512	-0.0088	0.3495	35.3081	37.3869	57.8535
70	0.7217	-0.0208	0.5326	0.4649	0.1922	0.4668	-0.0148	-0.088	0.2623	-0.3801	0.0623	0.2884	0.1422	0.1254	0.0006	0.6288	0.0252	0.0502	0.4047	-0.0299	0.3644	27.2095	17.9974	59.2628
71	1.0521	0.3386	-0.2912	0.5315	-0.6284	1.4436	-0.0302	0.0584	0.1533	0.0979	-0.1746	0.3168	-0.0849	-0.1541	-0.0001	0.3911	0.0817	0.0258	0.5327	-0.1007	0.4614	14.934	29.3908	74.1088
72	1.6305	-0.2622	-0.3356	0.7456	0.5699	0.4738	-0.0264	0.1633	-0.0568	-0.1027	0.0066	-0.03	-0.1416	0.0148	-0	0.497	-0.0679	0.0468	0.4781	-0.0514	0.4576	19.4764	26.8187	72.2125

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 1:58)
2	X-RAY DIFFRACTION	2	(chain A and resid 59:141)
3	X-RAY DIFFRACTION	3	(chain A and resid 142:181)
4	X-RAY DIFFRACTION	4	(chain A and resid 182:233)
5	X-RAY DIFFRACTION	5	(chain A and resid 242:294)
6	X-RAY DIFFRACTION	6	(chain A and resid 295:336)
7	X-RAY DIFFRACTION	7	(chain A and resid 337:373)
8	X-RAY DIFFRACTION	8	(chain A and resid 374:435)
9	X-RAY DIFFRACTION	9	(chain A and resid 436:516)
10	X-RAY DIFFRACTION	10	(chain B and resid 1:58)
11	X-RAY DIFFRACTION	11	(chain B and resid 59:69)
12	X-RAY DIFFRACTION	12	(chain B and resid 70:136)
13	X-RAY DIFFRACTION	13	(chain B and resid 137:180)
14	X-RAY DIFFRACTION	14	(chain B and resid 181:197)
15	X-RAY DIFFRACTION	15	(chain B and resid 198:331)
16	X-RAY DIFFRACTION	16	(chain B and resid 332:369)
17	X-RAY DIFFRACTION	17	(chain B and resid 373:435)
18	X-RAY DIFFRACTION	18	(chain B and resid 436:516)
19	X-RAY DIFFRACTION	19	(chain C and resid 1:65)
20	X-RAY DIFFRACTION	20	(chain C and resid 66:143)
21	X-RAY DIFFRACTION	21	(chain C and resid 144:203)
22	X-RAY DIFFRACTION	22	(chain C and resid 204:293)
23	X-RAY DIFFRACTION	23	(chain C and resid 294:373)
24	X-RAY DIFFRACTION	24	(chain C and resid 374:383)
25	X-RAY DIFFRACTION	25	(chain C and resid 384:443)
26	X-RAY DIFFRACTION	26	(chain C and resid 444:460)
27	X-RAY DIFFRACTION	27	(chain C and resid 461:516)
28	X-RAY DIFFRACTION	28	(chain D and resid 1:74)
29	X-RAY DIFFRACTION	29	(chain D and resid 75:112)
30	X-RAY DIFFRACTION	30	(chain D and resid 113:182)
31	X-RAY DIFFRACTION	31	(chain D and resid 183:201)
32	X-RAY DIFFRACTION	32	(chain D and resid 202:311)
33	X-RAY DIFFRACTION	33	(chain D and resid 312:396)
34	X-RAY DIFFRACTION	34	(chain D and resid 397:443)
35	X-RAY DIFFRACTION	35	(chain D and resid 444:461)
36	X-RAY DIFFRACTION	36	(chain D and resid 465:516)
37	X-RAY DIFFRACTION	37	(chain E and resid 1:48)
38	X-RAY DIFFRACTION	38	(chain E and resid 49:140)
39	X-RAY DIFFRACTION	39	(chain E and resid 141:197)
40	X-RAY DIFFRACTION	40	(chain E and resid 198:293)
41	X-RAY DIFFRACTION	41	(chain E and resid 294:358)
42	X-RAY DIFFRACTION	42	(chain E and resid 359:376)
43	X-RAY DIFFRACTION	43	(chain E and resid 377:402)
44	X-RAY DIFFRACTION	44	(chain E and resid 403:437)
45	X-RAY DIFFRACTION	45	(chain E and resid 438:516)
46	X-RAY DIFFRACTION	46	(chain F and resid 1:58)
47	X-RAY DIFFRACTION	47	(chain F and resid 59:81)
48	X-RAY DIFFRACTION	48	(chain F and resid 82:145)
49	X-RAY DIFFRACTION	49	(chain F and resid 146:197)
50	X-RAY DIFFRACTION	50	(chain F and resid 198:293)
51	X-RAY DIFFRACTION	51	(chain F and resid 294:363)
52	X-RAY DIFFRACTION	52	(chain F and resid 364:388)
53	X-RAY DIFFRACTION	53	(chain F and resid 389:434)
54	X-RAY DIFFRACTION	54	(chain F and resid 435:516)
55	X-RAY DIFFRACTION	55	(chain G and resid 1:52)
56	X-RAY DIFFRACTION	56	(chain G and resid 53:142)
57	X-RAY DIFFRACTION	57	(chain G and resid 143:202)
58	X-RAY DIFFRACTION	58	(chain G and resid 203:293)
59	X-RAY DIFFRACTION	59	(chain G and resid 294:335)
60	X-RAY DIFFRACTION	60	(chain G and resid 336:381)
61	X-RAY DIFFRACTION	61	(chain G and resid 382:410)
62	X-RAY DIFFRACTION	62	(chain G and resid 411:447)
63	X-RAY DIFFRACTION	63	(chain G and resid 448:516)
64	X-RAY DIFFRACTION	64	(chain H and resid 1:51)
65	X-RAY DIFFRACTION	65	(chain H and resid 52:70)
66	X-RAY DIFFRACTION	66	(chain H and resid 71:122)
67	X-RAY DIFFRACTION	67	(chain H and resid 123:181)
68	X-RAY DIFFRACTION	68	(chain H and resid 182:233)
69	X-RAY DIFFRACTION	69	(chain H and resid 234:336)
70	X-RAY DIFFRACTION	70	(chain H and resid 337:373)
71	X-RAY DIFFRACTION	71	(chain H and resid 374:435)
72	X-RAY DIFFRACTION	72	(chain H and resid 436:515)