PDB-8f9x: Cyclase-PTE

ID or keywords:

Entry

Database: PDB / ID: 8f9x

Title

Cyclase-PTE

Components

Cyclase family protein

Keywords

HYDROLASE /

cyclase /

phosphotriesterase /

organophosphates / OP-hydrolase / Zn-dependent enzyme

Function / homology

Function and homology information

arylformamidase activity / tryptophan catabolic process to kynurenine
Similarity search - Function

Biological species

Ruegeria pomeroyi DSS-3 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.32 Å

Authors

Ji, D. / Frkic, R.L. / Jackson, C.J.

Funding support

1items

Citation

Journal: To Be Published
Title: Cyclase-PTE
Authors: Ji, D. / Frkic, R.L. / Jackson, C.J.

History

Deposition	Nov 24, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 6, 2023	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8f9x.cif.gz	870.4 KB	Display	PDBx/mmCIF format
PDB format	pdb8f9x.ent.gz	731.5 KB	Display	PDB format
PDBx/mmJSON format	8f9x.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/f9/8f9x ftp://data.pdbj.org/pub/pdb/validation_reports/f9/8f9x	HTTPS FTP

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Related structure data

Similar structure data	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	#111 - Mar 2009 Hydrogenase similarity (3) #220 - Apr 2018 Dehalogenases similarity (2)

Deposited unit

A: Cyclase family protein

B: Cyclase family protein

C: Cyclase family protein

D: Cyclase family protein

E: Cyclase family protein

F: Cyclase family protein

G: Cyclase family protein

H: Cyclase family protein

I: Cyclase family protein

J: Cyclase family protein

hetero molecules

250 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Cyclase family protein

B: Cyclase family protein

hetero molecules

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

2

C: Cyclase family protein

D: Cyclase family protein

hetero molecules

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

3

E: Cyclase family protein

F: Cyclase family protein

hetero molecules

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

4

G: Cyclase family protein

H: Cyclase family protein

hetero molecules

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

5

I: Cyclase family protein

J: Cyclase family protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	68.080, 68.080, 446.501
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	145
Space group name H-M	P3₂

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Protein , 1 types, 10 molecules ABCDEFGHIJ

#1: Protein	Cyclase family protein Mass: 24266.059 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Ruegeria pomeroyi DSS-3 (bacteria) / Gene: SPO0761 / Production host: Escherichia coli (E. coli) / References: UniProt: Q5LVE1

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Non-polymers , 6 types, 240 molecules

#2: Chemical	... ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 30 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-BTB / 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / BIS-TRIS BUFFER / Bis-tris methane Mass: 209.240 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₈H₁₉NO₅ / Comment: pH buffer*YM
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / Tris Mass: 122.143 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#6: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL / Polyethylene glycol Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 170 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.46 Å³/Da / Density % sol: 50.04 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 6.8 / Details: 26% PEG MME 550, 0.05 M CaCl2, 0.1M Bis-Tris 6.8

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

Australian Synchrotron

/ Beamline: MX2 / Wavelength: 0.9537 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 29, 2021

Radiation

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

Radiation wavelength

Wavelength: 0.9537 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.499
1	1	K, H, -L	2	0.501

Reflection

Resolution: 2.32→34.35 Å / Num. obs: 100307 / % possible obs: 100 % / Redundancy: 8.1 % / CC_1/2: 0.997 / R_merge(I) obs: 0.172 / Net I/σ(I): 8.4 / Num. measured all: 815856 / Scaling rejects: 188

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	Net I/σ(I) obs	% possible all
2.32-2.36	7	1.984	35487	5065	0.35	1.1	99.9
12.71-34.35	7.5	0.053	4578	608	0.998	26.2	96.3

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
SCALA	0.7.9	data scaling
PDB_EXTRACT	3.27	data extraction
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: Alphafold2

Resolution: 2.32→34.04 Å / Cross valid method: THROUGHOUT / σ(F): 175.84 / Phase error: 28.36 / Stereochemistry target values: TWIN_LSQ_F

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2512	5012	5 %	RANDOM
R_work	0.203	95133	-	-
obs	0.2077	100145	99.94 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso max: 210.21 Å² / B_iso mean: 65.8212 Å² / B_iso min: 26.91 Å²

Refinement step

Cycle: final / Resolution: 2.32→34.04 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16928	0	363	170	17461
B_iso mean	-	-	65.28	47.19	-
Num. residues	-	-	-	-	2275

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.32-2.36	0.3293	264	0.3147	4837	5101	94
2.36-2.4	0.3231	184	0.3069	4727	4911	96
2.4-2.45	0.3342	272	0.3088	4743	5015	94
2.45-2.5	0.3338	268	0.3048	4713	4981	95
2.5-2.55	0.3098	230	0.2895	4735	4965	95
2.55-2.61	0.3265	202	0.2911	4927	5129	96
2.61-2.68	0.2911	250	0.2865	4647	4897	95
2.68-2.75	0.3012	290	0.2796	4780	5070	94
2.75-2.83	0.3151	204	0.2787	4837	5041	96
2.83-2.92	0.2726	210	0.2575	4725	4935	96
2.92-3.03	0.3041	244	0.2626	4751	4995	95
3.03-3.15	0.3138	254	0.2464	4746	5000	95
3.15-3.29	0.2711	221	0.225	4806	5027	96
3.29-3.46	0.2576	266	0.2096	4772	5038	95
3.47-3.68	0.2779	220	0.193	4755	4975	96
3.68-3.97	0.2744	266	0.1842	4752	5018	95
3.97-4.36	0.1968	268	0.1569	4735	5003	95
4.36-4.99	0.2225	294	0.151	4710	5004	94
4.99-6.28	0.2174	273	0.1678	4749	5022	95
6.29-34.04	0.2235	332	0.1765	4686	5018	93

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	2.9836	-0.0724	-0.0098	3.0723	-0.5919	0.5519	0.0888	-0.1898	0.1528	-0.1863	0.1756	-0.2731	-0.254	-0.405	-0.2212	0.4925	0.1631	-0.0167	0.4762	-0.008	0.2742	13.4857	32.6007	-64.6467
2	1.5643	1.1631	-0.9964	3.2425	0.7087	1.7969	0.282	0.3443	-0.0583	-0.6656	0.0359	1.0837	-0.3332	0.052	-0.3467	0.4008	0.1055	-0.1627	0.8068	0.1469	0.5625	-7.444	26.9691	-63.2572
3	1.4813	-0.3663	-0.4326	1.8081	-1.353	1.6887	-0.257	-0.4303	0.0035	0.3536	0.748	0.251	-0.2475	-0.2015	-0.4234	0.569	0.0864	-0.1244	0.6707	0.0319	0.3603	1.2086	27.3593	-59.7905
4	1.3213	0.157	-0.1913	1.4065	-0.1736	0.0501	0.5116	0.5604	-0.3677	-0.7581	-0.367	-0.3428	0.4214	-0.5661	-0.1703	0.5749	0.037	-0.119	0.8334	-0.0294	0.4167	1.5908	14.3815	-71.918
5	1.7643	1.3484	2.0365	2.8393	0.6156	3.3558	-0.4059	0.4982	0.2146	-0.7982	0.3278	0.3383	-0.1087	-1.0153	0.1026	0.5847	0.1088	0.0576	0.7849	0.0469	0.3897	0.9761	36.0153	-67.2512
6	4.7623	2.0877	1.3686	0.9234	0.6037	0.3947	0.5846	0.86	-0.5223	-0.0841	1.1152	-0.2588	0.3211	0.6464	-0.7487	0.7679	0.0367	-0.1024	0.8392	0.051	0.3639	3.5438	22.3495	-73.1641
7	0.3016	0.4942	1.0041	0.8149	1.6477	3.3303	-0.2118	0.4072	0.3009	-0.6064	0.0658	0.1116	-1.2417	-0.2091	1.7466	0.6459	0.0865	-0.1591	0.8999	0.255	0.3672	9.0133	32.4703	-70.2989
8	4.435	-0.4718	-2.4799	3.3317	1.7218	4.2317	0.3133	-0.6639	-0.0899	0.4199	0.1096	-0.6257	0.2898	0.4722	-0.4066	0.658	-0.0198	-0.1102	0.4356	-0.0014	0.2101	12.0772	26.2647	-56.3955
9	4.5951	0.0185	2.9031	7.1979	1.185	5.5092	-0.4779	-0.0226	0.2779	-0.4902	0.0073	-0.7803	-0.9162	-0.171	0.4261	0.7845	0.251	0.0405	0.5765	0.0704	0.2718	-7.7491	2.0619	6.259
10	1.3673	-0.5371	0.3843	0.5881	-0.1727	1.7351	-0.0519	0.0048	-0.1169	0.0833	-0.018	0.1191	-0.2411	-0.1471	0.0607	0.4016	0.0895	-0.0856	0.5315	-0.0119	0.3326	-14.1188	2.1552	-4.4188
11	1.5077	0.0259	1.5105	0.997	-0.028	2.1747	0.1102	0.0113	-0.011	0.0382	0.0292	0.1424	0.1805	-0.1585	-0.1425	0.5475	0.0684	-0.1466	0.5263	0.0096	0.275	-1.1381	-11.1251	-0.2619
12	2.3729	-1.3897	0.1436	1.8823	-1.3226	7.3386	-0.0233	-0.3509	0.1019	0.5603	-0.1178	-0.4061	0.2599	1.2968	0.243	0.4859	0.1812	-0.178	0.9024	-0.1237	0.4685	25.5068	-9.3916	5.57
13	0.9065	-0.8118	0.6158	2.8291	-1.6318	4.5029	0.0685	0.0021	-0.1294	0.1675	-0.0668	-0.1428	0.3306	0.3669	-0.0768	0.4128	0.1346	-0.1529	0.5063	-0.0134	0.3181	14.1375	-13.2354	7.0822
14	5.2356	3.7293	1.1198	6.1684	-1.7452	4.479	-0.058	0.3974	0.2235	0.1621	0.1268	0.1464	-0.4528	-0.1665	-0.0873	0.3679	0.1466	-0.0961	0.4815	-0.0603	0.2451	3.998	-2.6761	2.7158
15	2.7363	-0.909	-1.4384	2.6884	0.0737	2.7973	-0.3105	-0.0594	0.5526	0.1082	-0.1263	-0.2616	-0.7248	-0.4669	0.034	0.7335	-0.0327	-0.219	0.8622	-0.1246	0.3018	10.0265	42.2737	57.8426
16	5.7137	0.7555	1.8271	1.3288	0.505	0.6387	-0.1633	-1.359	-1.2689	0.2298	-0.4778	-0.3734	0.2455	-0.8466	-0.013	0.8144	-0.0239	0.0094	1.2729	0.3176	0.6577	9.4724	29.7567	78.0336
17	0.0576	0.2778	0.1935	2.596	0.2465	1.752	-0.1708	-0.7022	-0.3017	-0.0314	0.0758	0.0133	0.2178	0.0235	0.1519	0.5286	0.1813	-0.0527	0.8024	-0.0022	0.2557	-0.0539	31.718	55.108
18	0.6302	-1.0469	0.3469	4.4789	-1.6052	1.0209	-0.3238	0.3274	0.2182	-0.634	0.0677	0.7419	-0.5454	0.2252	-0.0199	0.8029	-0.0008	-0.2862	0.7622	0.1594	0.4712	8.352	46.4799	41.3846
19	0.4082	0.1333	-0.83	1.4269	0.8108	2.7479	-0.0451	0.5257	0.229	-0.1991	-0.2431	0.078	-0.6176	0.2602	0.1549	0.6146	-0.0492	-0.1607	0.7758	0.1078	0.3116	5.6554	48.3248	43.9238
20	2.0457	0.9134	-1.1658	1.4082	-0.2578	0.7637	-0.2267	0.7922	0.4443	-0.7528	-0.2293	0.7031	-0.1521	0.4307	-0.1205	0.6348	0.0782	-0.1558	0.5831	0.1326	0.3039	-1.1266	40.2154	41.7995
21	2.8199	-0.3482	0.5617	2.0219	-0.1321	3.6983	0.046	0.2447	-0.1412	-0.0917	0.0104	0.0781	0.1688	0.4445	0.0226	0.4998	0.103	-0.1149	0.6255	0.0856	0.2164	12.0226	35.2143	50.0337
22	5.0575	1.4184	0.0952	4.8134	-0.5257	0.0708	0.0744	-0.2061	0.4834	-0.0779	0.637	0.1865	1.1763	-0.2573	-0.2911	0.7071	0.157	-0.2952	0.6671	0.0059	0.4718	6.6125	19.1798	61.4184
23	8.3174	1.6698	-0.2062	8.4471	1.578	2.4631	-0.3518	0.1737	0.6769	-0.3409	0.0423	0.0338	0.5309	-0.9897	0.2307	0.4939	0.0866	0.0697	0.5498	0.1626	0.4569	-11.5036	33.072	57.6242
24	1.3905	-0.078	0.9575	1.1481	-0.9049	1.3275	-0.3021	-0.521	0.3849	0.5021	0.298	-0.1385	-0.158	0.298	0.0648	0.7461	0.1357	-0.1103	0.6775	-0.0153	0.2491	16.0498	27.8658	64.968
25	4.5	1.7761	-0.9594	2.4681	-1.0572	3.1599	0.0035	0.3439	-0.9735	-0.317	0.0338	-0.363	0.3348	0.2166	-0.1138	0.6154	0.2063	-0.1862	0.7149	-0.091	0.4974	25.3251	9.806	62.2318
26	0.6229	0.3714	0.5074	2.6473	1.2537	0.9688	0.2118	0.1659	-0.2019	-0.0752	0.7074	0.2696	0.2328	-0.1503	0.1218	0.7341	-0.0541	-0.2653	1.0438	0.2293	0.3704	11.0579	9.0449	72.1723
27	3.0641	0.6119	1.7252	1.6997	-1.6395	3.4872	-0.1402	-0.557	0.1644	0.2579	0.1247	-0.0098	-0.3695	0.4804	0.2656	0.7548	0.3086	-0.3025	0.8286	-0.1075	0.4353	30.7876	19.1824	67.358
28	1.9369	-1.2378	0.4535	1.2199	0.4384	1.3307	0.4569	-0.3775	-0.1859	-0.1427	0.2587	0.1129	0.2642	-0.0363	-0.3494	0.625	0.128	-0.0878	0.8131	0.029	0.1851	20.9693	20.0019	71.7433
29	1.2724	1.4436	-0.1133	2.7163	-0.0902	0.011	-0.2485	-0.4218	0.1948	-0.3728	0.1592	0.1612	0.5562	0.471	0.2753	0.6953	0.3571	-0.1147	0.7874	-0.1312	0.2697	18.9067	17.7242	53.7357
30	5.8934	1.0416	1.2833	3.8314	-1.552	1.1517	-0.418	-0.457	0.0279	-0.5439	-0.2095	-0.0717	-0.313	0.1584	0.5563	0.6426	0.1863	-0.0328	0.6525	0.079	0.2656	14.0338	29.3721	59.2302
31	0.5762	-0.5963	-0.1555	2.8893	-1.5315	4.5512	-0.1293	-0.4734	-0.3103	0.4553	0.1677	0.2809	0.0616	-0.7382	0.0731	0.5607	0.0825	-0.0949	1.0023	0.0644	0.3524	-10.2533	9.4574	42.9354
32	0.7595	1.191	-0.7589	2.637	-0.0939	2.5959	-0.2501	-0.1355	-0.1168	0.0497	0.3279	-0.0003	0.0454	-0.87	-0.0051	0.6175	0.113	-0.2069	0.6888	0.1105	0.3129	-9.8884	11.3412	21.7172
33	3.2079	1.4623	-2.8976	0.6685	-1.3123	2.6721	0.4625	0.3543	0.5539	-0.3202	-0.0528	1.0062	-0.6633	0.1424	0.2748	0.9657	0.2946	-0.2075	1.1219	0.0962	0.5992	-14.467	35.8026	23.8015
34	0.8519	-0.6551	1.1107	1.886	-0.0106	2.6667	-0.4089	-0.412	0.2327	-0.1141	0.2137	0.165	-0.4797	-0.5735	0.0624	0.6378	0.2682	-0.187	0.6927	-0.045	0.4049	-12.4212	21.394	24.0599
35	4.8622	-0.2335	0.5634	2.5407	-4.1947	6.8903	0.1147	-0.7853	-0.4684	-0.5002	0.0592	0.2244	1.5923	-0.2187	-0.2264	0.7526	-0.132	-0.1191	0.6098	-0.064	0.3728	-2.2252	-3.7046	31.8345
36	0.8765	0.8618	0.4056	1.0296	0.5443	0.2938	0.3893	0.0151	-0.4289	-0.0625	0.2279	0.0852	0.465	-0.9515	0.3044	0.6614	-0.1118	-0.1303	1.3264	0.3267	0.4207	-14.1529	1.4297	35.4378
37	1.3778	0.1775	0.4875	0.4237	0.1479	0.2248	-0.228	-0.4581	0.3634	-0.2648	0.0265	0.2784	-0.1439	0.0628	0.4918	0.585	0.3322	-0.3055	0.8185	-0.1236	0.3505	6.9266	9.1753	41.4736
38	6.8679	2.7601	4.9271	2.6569	4.2673	6.9093	0.3255	-0.3744	-1.1913	0.6966	0.1538	-1.2364	1.0676	0.0248	-0.5669	0.6536	0.2065	-0.1115	0.407	-0.042	0.6215	16.0918	-12.9288	36.5924
39	0.6478	0.1859	0.3502	0.3463	0.3226	1.7711	0.0316	-0.1548	-0.457	0.1369	0.261	-0.2102	0.0952	0.1974	-0.285	0.6431	0.1999	-0.1804	0.6706	0.0252	0.4078	13.3486	-5.8575	36.1426
40	3.3182	-0.2209	0.7795	2.3753	0.3636	3.169	-0.1486	-0.838	-0.1936	-0.0161	0.0344	-0.1901	0.9031	-0.1737	-0.0281	0.784	0.0941	-0.163	0.7767	0.0664	0.2788	13.9453	-3.3467	44.3809
41	0.4014	-0.1467	0.311	0.2543	-0.8545	2.9911	-0.1536	0.2817	0.0545	0.049	0.4154	0.322	-0.2503	0.0793	-0.09	1.1831	0.0271	-0.2995	0.5656	0.1372	0.3593	6.9879	-9.1001	44.9614
42	1.9302	0.3233	2.6523	2.0996	0.4535	5.0136	0.0589	-0.2315	-0.0819	0.0289	-0.0047	0.5071	0.3099	-0.3234	-0.0815	0.6367	0.0064	-0.1431	0.4161	0.0137	0.2958	8.9353	2.4278	38.3167
43	6.9115	1.893	-3.3238	1.8774	1.0978	5.245	0.2878	-0.6168	0.5872	-0.3636	0.1718	0.48	0.5411	-0.0813	0.2693	0.5419	0.1526	-0.1552	0.7514	0.0667	0.3666	-0.9073	8.0302	36.1206
44	3.5492	-0.5198	0.5489	2.2853	-1.8584	4.3673	0.4283	0.6236	0.1513	-0.014	-0.7139	-1.104	0.4819	0.3952	0.2171	0.4245	0.0471	-0.0052	0.8915	0.0433	0.3388	17.821	4.9812	-38.0594
45	4.6072	1.4923	2.3792	1.5505	2.4199	5.2851	0.0967	0.0907	-0.0711	-0.5373	-0.0592	-0.146	1.4552	0.0324	0.1507	0.9566	0.1591	0.0369	0.7477	0.1497	0.4418	16.936	-12.7751	-41.5814
46	0.2922	0.0642	0.9227	0.7272	-0.1675	3.0085	0.0674	-0.0036	0.2764	-0.6221	-0.5299	-0.0855	0.6518	-0.4121	0.1268	0.9753	0.0943	-0.2821	0.6402	-0.0086	0.4669	5.3135	-7.5424	-46.9016
47	1.036	0.1555	-2.0815	2.2616	-0.9966	4.3896	0.0506	0.4173	-0.1911	0.2536	0.3242	-0.2992	1.8529	-0.1233	-0.4083	0.7298	0.1342	-0.0929	0.4725	-0.0034	0.3726	12.0776	-9.3357	-21.677
48	1.7038	-0.2274	-0.043	0.8688	-0.5624	1.9205	-0.0044	-0.0124	0.1843	0.0982	-0.2976	-0.2683	-0.2061	0.8966	0.2494	0.4297	0.0319	-0.0972	0.7241	0.1926	0.3545	28.3167	5.2337	-22.0294
49	4.9061	-0.9043	3.1861	5.4417	-3.9756	6.0467	0.7261	0.5291	-0.2871	-0.6118	-0.9655	-0.2861	0.8095	0.5642	0.1925	0.5498	0.0237	0.0967	0.6692	0.0819	0.514	32.8529	-8.6781	-33.4255
50	0.3728	1.3268	-1.2451	5.5196	-2.5383	8.5052	0.3042	-0.2278	0.3547	1.09	-0.4676	-0.2193	0.4215	-0.6348	0.1145	0.6474	-0.0109	-0.2038	0.8136	0.0551	0.3852	24.6018	-0.7357	-13.1703
51	4.666	-0.2518	0.7402	0.7324	0.2087	1.8217	0.5726	-0.0749	-0.3503	0.8599	-0.5935	-0.3677	-0.6882	0.1959	0.0437	0.7055	0.1651	-0.0085	0.6617	0.2613	0.4339	28.8149	-8.6141	-26.2235
52	1.5656	-1.0363	-0.5571	1.7685	0.2921	0.21	0.2999	-0.2241	-0.0353	-0.0446	-0.3718	-0.1442	0.5867	0.3721	0.0364	0.5259	0.0716	-0.1483	0.5188	0.1471	0.362	20.3319	1.0244	-23.6899
53	2.9638	0.958	-0.0523	4.0723	0.2816	4.0471	0.4043	0.4241	-0.1209	0.7423	-0.1606	-0.2914	0.9083	-0.1532	-0.2689	0.6025	0.0953	-0.1604	0.6685	0.0201	0.2913	10.6501	-0.1416	-29.2543
54	4.6636	-0.791	0.1641	4.8245	-1.3687	3.3933	-0.3821	-0.448	-0.2029	0.254	0.5785	0.2044	0.2275	-0.1564	-0.311	0.5729	0.0273	-0.1511	0.7246	0.232	0.4192	-0.4168	0.471	-27.0665
55	1.8187	-1.4074	0.4965	1.5208	-0.9025	2.5912	0.1401	-0.125	-0.4298	-0.2135	0.1598	0.3965	0.7195	-0.1889	-0.2878	0.6451	-0.0821	-0.2085	0.5427	0.034	0.3927	1.0557	-2.3306	-37.4146
56	1.6719	-0.6754	1.5221	4.32	-0.6439	1.5754	-0.7865	-0.6831	-0.0508	0.7166	1.2791	1.3055	-0.3103	-0.8214	-0.0629	0.5831	0.2709	-0.0096	1.0754	0.4378	0.576	-9.4763	21.6934	-36.8482
57	2.3754	-0.852	0.7117	1.1324	-0.96	2.4267	0.2597	-0.0317	-0.2685	-0.2884	0.0533	0.183	0.3399	-0.4424	-0.2588	0.5126	0.0045	-0.1337	0.6895	0.0916	0.3194	-6.2976	5.6236	-39.3122
58	2.0798	-0.3435	0.7552	0.9021	-0.8553	2.8361	-0.0052	-0.0763	-0.0435	-0.0636	0.0509	-0.1711	0.1691	-0.169	-0.1425	0.4127	0.0602	-0.0359	0.4977	-0.0704	0.25	26.7564	22.8402	-59.9159
59	1.9193	-0.2546	0.8422	1.9924	-1.3546	3.91	0.1476	-0.0599	-0.2079	0.2002	-0.1801	0.0471	-1.0927	-0.0299	0.038	0.8199	0.0596	-0.2064	0.7698	-0.078	0.3314	35.971	31.2885	-37.1239
60	3.468	1.6766	-2.5822	6.5978	1.4305	3.1646	-0.6712	1.0107	0.9964	-0.7622	0.3768	1.0197	-0.3245	0.8047	-0.1186	0.6574	-0.2805	-0.2303	1.0871	0.2608	0.6536	43.9991	31.5746	-54.652
61	0.8607	-0.1752	1.0726	1.5765	-0.7808	2.1099	-0.0281	-0.1301	0.0562	-0.0022	-0.0888	0.1185	-0.3719	0.2747	0.1023	0.4825	0.0651	-0.1053	0.5985	0.0398	0.3695	35.926	23.0244	-43.4026
62	7.9212	1.1186	2.0049	1.0433	-1.6829	6.356	-0.0944	0.6103	0.4123	-0.2747	-0.3754	-0.5883	-0.4928	-0.1041	0.4639	0.4302	0.0687	-0.1295	0.444	0.0692	0.3817	22.0557	23.6793	-52.5477
63	4.1917	-0.3002	0.6125	3.6251	-2.0834	1.3677	0.1658	0.0549	-0.572	0.4924	0.0596	0.3939	0.1084	0.0818	-0.2792	0.4756	0.0921	-0.1299	0.3011	-0.0109	0.4467	11.7825	19.4899	-53.6008
64	4.5941	-0.7375	1.2482	1.2882	-1.095	1.0541	0.2269	0.8011	-0.9065	-0.6195	-0.1128	-0.0519	0.1957	0.3931	-0.0354	0.6996	0.1227	-0.0726	0.4472	-0.1084	0.3382	27.1449	11.4515	-62.8755

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'J' and (resid 54 through 84 )	J	54 - 84
2	X-RAY DIFFRACTION	2	chain 'J' and (resid 85 through 109 )	J	85 - 109
3	X-RAY DIFFRACTION	3	chain 'J' and (resid 110 through 127 )	J	110 - 127
4	X-RAY DIFFRACTION	4	chain 'J' and (resid 128 through 148 )	J	128 - 148
5	X-RAY DIFFRACTION	5	chain 'J' and (resid 149 through 166 )	J	149 - 166
6	X-RAY DIFFRACTION	6	chain 'J' and (resid 167 through 179 )	J	167 - 179
7	X-RAY DIFFRACTION	7	chain 'J' and (resid 180 through 194 )	J	180 - 194
8	X-RAY DIFFRACTION	8	chain 'J' and (resid 195 through 230 )	J	195 - 230
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 1 through 20 )	A	1 - 20
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 21 through 230 )	A	21 - 230
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 3 through 84 )	B	3 - 84
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 85 through 109 )	B	85 - 109
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 110 through 201 )	B	110 - 201
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 202 through 230 )	B	202 - 230
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 5 through 24 )	C	5 - 24
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 25 through 41 )	C	25 - 41
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 42 through 73 )	C	42 - 73
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 74 through 98 )	C	74 - 98
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 99 through 148 )	C	99 - 148
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 149 through 194 )	C	149 - 194
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 195 through 230 )	C	195 - 230
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 6 through 26 )	D	6 - 26
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 27 through 41 )	D	27 - 41
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 42 through 84 )	D	42 - 84
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 85 through 127 )	D	85 - 127
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 128 through 148 )	D	128 - 148
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 149 through 166 )	D	149 - 166
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 167 through 194 )	D	167 - 194
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 195 through 212 )	D	195 - 212
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 213 through 230 )	D	213 - 230
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 4 through 53 )	E	4 - 53
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 54 through 84 )	E	54 - 84
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 85 through 98 )	E	85 - 98
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 99 through 230 )	E	99 - 230
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 6 through 24 )	F	6 - 24
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 25 through 61 )	F	25 - 61
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 62 through 84 )	F	62 - 84
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 85 through 98 )	F	85 - 98
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 99 through 139 )	F	99 - 139
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 140 through 166 )	F	140 - 166
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 167 through 179 )	F	167 - 179
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 180 through 212 )	F	180 - 212
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 213 through 230 )	F	213 - 230
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 3 through 19 )	G	3 - 19
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 20 through 31 )	G	20 - 31
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 32 through 53 )	G	32 - 53
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 54 through 72 )	G	54 - 72
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 73 through 127 )	G	73 - 127
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 128 through 148 )	G	128 - 148
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 149 through 165 )	G	149 - 165
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 166 through 179 )	G	166 - 179
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 180 through 212 )	G	180 - 212
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 213 through 230 )	G	213 - 230
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 3 through 19 )	H	3 - 19
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 20 through 98 )	H	20 - 98
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 99 through 116 )	H	99 - 116
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 117 through 230 )	H	117 - 230
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 3 through 79 )	I	3 - 79
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 80 through 121 )	I	80 - 121
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 122 through 138 )	I	122 - 138
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 139 through 208 )	I	139 - 208
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 209 through 230 )	I	209 - 230
63	X-RAY DIFFRACTION	63	chain 'J' and (resid 1 through 20 )	J	1 - 20
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 21 through 53 )	J	21 - 53

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