PDB-5jd3: Crystal structure of LAE5, an alpha/beta hydrolase enzyme from th...

Basic information

• Entry: Database: PDB / ID: 5jd3
• Title: Crystal structure of LAE5, an alpha/beta hydrolase enzyme from the metagenome of Lake Arreo, Spain
• Components: LAE5
• Keywords: HYDROLASE / alpha/beta hydrolase / esterase / metagenome
• Function / homology: SGNH hydrolase / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta / DI(HYDROXYETHYL)ETHER
• Biological species: uncultured bacterium (environmental samples)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
• Authors: Stogios, P.J. / Xu, X. / Nocek, B. / Cui, H. / Yim, V. / Martinez-Martinez, M. / Alcaide, M. / Ferrer, M. / Savchenko, A.
• Citation: Journal: To Be Published; Title: To be published; Authors: Martinez-Martinez, M.

History

Deposition	Apr 15, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 4, 2016	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2023	Group: Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_prerelease_seq / pdbx_struct_oper_list Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation

Assembly

Deposited unit

A: LAE5

B: LAE5

C: LAE5

D: LAE5

E: LAE5

F: LAE5

G: LAE5

H: LAE5

hetero molecules

Summary:

• 215 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	214,782	15
Polymers	214,331	8
Non-polymers	450	7
Water	27,941	1551

1

A: LAE5

hetero molecules

Summary:

• defined by author
• 27 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	27,029	4
Polymers	26,791	1
Non-polymers	238	3
Water	18	1

Symmetry operations:

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

2

B: LAE5

hetero molecules

Summary:

• defined by author
• 26.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,898	2
Polymers	26,791	1
Non-polymers	106	1
Water	18	1

Symmetry operations:

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

3

C: LAE5

hetero molecules

Summary:

• defined by author
• 26.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,827	2
Polymers	26,791	1
Non-polymers	35	1
Water	18	1

Symmetry operations:

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

4

D: LAE5

Summary:

• defined by author
• 26.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,791	1
Polymers	26,791	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

5

E: LAE5

hetero molecules

Summary:

• defined by author
• 26.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,827	2
Polymers	26,791	1
Non-polymers	35	1
Water	18	1

Symmetry operations:

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

6

F: LAE5

Summary:

• defined by author
• 26.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,791	1
Polymers	26,791	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

7

G: LAE5

Summary:

• defined by author
• 26.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,791	1
Polymers	26,791	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

8

H: LAE5

hetero molecules

Summary:

• defined by author
• 26.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,827	2
Polymers	26,791	1
Non-polymers	35	1
Water	18	1

Symmetry operations:

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

9

A: LAE5

D: LAE5

hetero molecules

Summary:

• defined by software
• 53.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	53,821	5
Polymers	53,583	2
Non-polymers	238	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2780 Å2
ΔGint	-20 kcal/mol
Surface area	17360 Å2
Method	PISA

10

B: LAE5

C: LAE5

hetero molecules

Summary:

• defined by software
• 53.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	53,724	4
Polymers	53,583	2
Non-polymers	142	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2890 Å2
ΔGint	-27 kcal/mol
Surface area	17520 Å2
Method	PISA

11

E: LAE5

H: LAE5

hetero molecules

Summary:

• defined by software
• 53.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	53,654	4
Polymers	53,583	2
Non-polymers	71	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2530 Å2
ΔGint	-27 kcal/mol
Surface area	17650 Å2
Method	PISA

12

F: LAE5

G: LAE5

Summary:

• defined by software
• 53.6 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	53,583	2
Polymers	53,583	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	1_554	x,y,z-1	1

Calculated values:

Buried area	2270 Å2
ΔGint	-11 kcal/mol
Surface area	17540 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	66.591, 129.452, 129.848
Angle α, β, γ (deg.)	90.00, 97.49, 90.00
Int Tables number	4
Space group name H-M	P1211

Components

#1: Protein

A B C D E F G H
LAE5

Details:

Mass: 26791.436 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) uncultured bacterium (environmental samples)
Plasmid: p15Tv lic / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)

#2: Chemical

A-301 C-301 E-301 H-301
ChemComp-CL / CHLORIDE ION / Chloride

Details:

Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl

#3: Chemical

A-302 B-301 ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol

Details:

Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃

#4: Chemical

A-303 ChemComp-SO4 / SULFATE ION / Sulfate

Details:

Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄

#5: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 1551 / 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: 2.59 ų/Da / Density % sol: 52.49 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 8.5 ; Details: 0.1 M Tris pH 8.5, 0.2 M ammonium sulfate, 25% (w/v) PEG3350, 1/70 chymotrypsin

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97918 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 11, 2013
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97918 Å / Relative weight: 1
• Reflection: Resolution: 2.3→29.725 Å / Num. obs: 93738 / % possible obs: 96.9 % / Redundancy: 3.6 % / R_merge(I) obs: 0.125 / Net I/σ(I): 9.86
• Reflection shell: Resolution: 2.3→2.34 Å / Redundancy: 3.6 % / R_merge(I) obs: 0.543 / % possible all: 93.4

Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		model building
Coot		model building
MrBUMP		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 3RJT

3rjt

Resolution: 2.3→29.725 Å / SU ML: 0.25 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 24.89

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2359	4375	5.03 %	Random
Rwork	0.1838	-	-	-
obs	0.1864	86908	89.43 %	-

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.3→29.725 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13716	0	23	1551	15290

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	14050
X-RAY DIFFRACTION	f_angle_d	0.684	19029
X-RAY DIFFRACTION	f_dihedral_angle_d	13.685	5139
X-RAY DIFFRACTION	f_chiral_restr	0.03	2033
X-RAY DIFFRACTION	f_plane_restr	0.003	2525

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.3-2.3225	0.2806	124	0.2241	2070	X-RAY DIFFRACTION	68
2.3225-2.3498	0.2908	115	0.2283	2394	X-RAY DIFFRACTION	78
2.3498-2.3785	0.3002	117	0.2205	2413	X-RAY DIFFRACTION	77
2.3785-2.4086	0.2534	112	0.2197	2448	X-RAY DIFFRACTION	81
2.4086-2.4402	0.2595	140	0.2267	2426	X-RAY DIFFRACTION	80
2.4402-2.4736	0.2996	143	0.2322	2434	X-RAY DIFFRACTION	79
2.4736-2.509	0.3148	125	0.2282	2456	X-RAY DIFFRACTION	80
2.509-2.5464	0.2783	124	0.2176	2487	X-RAY DIFFRACTION	80
2.5464-2.5862	0.3018	121	0.2225	2444	X-RAY DIFFRACTION	81
2.5862-2.6285	0.2506	127	0.2246	2502	X-RAY DIFFRACTION	81
2.6285-2.6738	0.2855	135	0.2099	2518	X-RAY DIFFRACTION	82
2.6738-2.7224	0.2727	132	0.2306	2552	X-RAY DIFFRACTION	84
2.7224-2.7747	0.2612	153	0.2266	2610	X-RAY DIFFRACTION	84
2.7747-2.8313	0.2537	142	0.22	2716	X-RAY DIFFRACTION	89
2.8313-2.8929	0.3158	157	0.2306	2787	X-RAY DIFFRACTION	90
2.8929-2.9601	0.292	154	0.2248	2844	X-RAY DIFFRACTION	93
2.9601-3.034	0.249	164	0.2055	2918	X-RAY DIFFRACTION	94
3.034-3.116	0.2649	157	0.1917	2910	X-RAY DIFFRACTION	96
3.116-3.2076	0.2449	190	0.1865	2956	X-RAY DIFFRACTION	97
3.2076-3.311	0.224	157	0.1819	3062	X-RAY DIFFRACTION	99
3.311-3.4292	0.2542	157	0.1867	3003	X-RAY DIFFRACTION	98
3.4292-3.5662	0.2478	167	0.1833	3023	X-RAY DIFFRACTION	98
3.5662-3.7283	0.1934	154	0.1561	3073	X-RAY DIFFRACTION	99
3.7283-3.9244	0.2023	142	0.1553	3069	X-RAY DIFFRACTION	99
3.9244-4.1697	0.2018	173	0.1537	3043	X-RAY DIFFRACTION	99
4.1697-4.4906	0.211	142	0.1414	3035	X-RAY DIFFRACTION	99
4.4906-4.9407	0.1978	184	0.1426	3037	X-RAY DIFFRACTION	99
4.9407-5.6513	0.1926	145	0.1613	3094	X-RAY DIFFRACTION	99
5.6513-7.104	0.2077	148	0.1738	3088	X-RAY DIFFRACTION	99
7.104-29.7275	0.2135	174	0.177	3121	X-RAY DIFFRACTION	99

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	3.4226	2.1264	-2.359	3.4438	-3.3392	3.7321	-0.069	-0.1968	-0.1175	-0.0816	-0.1391	0.0596	0.3242	0.4096	0.1726	0.2878	0.0311	0.0214	0.1917	0.0176	0.2959	-4.0073	-34.5853	-5.6899
2	2.487	-2.232	2.008	4.7686	-1.739	3.7129	0.0514	-0.04	-0.1177	0.0356	-0.0461	0.2524	0.1336	-0.2082	-0.0099	0.2062	0.0154	0.0465	0.188	-0.033	0.1828	-4.9723	-33.1604	-5.239
3	4.3594	4.6266	-5.1733	7.4741	-6.8808	7.6036	-0.0326	0.18	-0.1414	0.4102	0.0633	-0.1613	-0.4829	-0.2404	0.0063	0.1748	0.0506	-0.0187	0.1932	-0.0175	0.1871	-5.6838	-17.9437	-10.9884
4	5.2985	2.7594	-1.0728	3.9639	-0.9767	1.6462	-0.2094	0.1108	0.0713	-0.1184	0.0941	0.1838	-0.1814	-0.1465	0.1211	0.3499	0.0688	0.0351	0.1743	-0.0245	0.1863	-8.1899	-15.4656	-5.1547
5	8.7882	3.3795	-5.7229	5.8956	-4.7284	5.1166	0.2461	0.2579	-0.4286	1.4422	0.0128	-0.0015	-0.8002	-0.4292	-0.4042	0.458	-0.0324	0.0657	0.1929	-0.0614	0.3112	-11.7066	-13.5874	1.0589
6	1.0988	0.5905	-0.3883	0.8009	-0.8401	1.0425	-0.0437	-0.1617	0.0387	-0.0076	-0.0392	-0.0312	0.1264	0.0499	0.0878	0.3368	0.0005	-0.0001	0.2168	-0.0183	0.2048	5.4037	-21.2914	1.3089
7	2.2358	-1.9749	1.8181	6.8223	-5.2655	7.7237	0.3145	0.1408	-0.2898	-0.5735	-0.2952	0.3965	0.3799	0.5452	-0.0452	0.2173	0.0217	-0.0096	0.3183	-0.0584	0.2994	1.7176	-4.12	28.5011
8	9.9292	3.4718	3.1678	3.9348	-2.9044	7.2435	-0.0149	-1.0871	0.1026	1.1236	0.1157	0.2107	-0.2263	-0.0638	-0.0497	0.411	0.0815	0.0628	0.3137	-0.0049	0.3468	-3.347	7.9857	33.7058
9	4.0042	1.8524	-1.8694	3.8858	-0.9867	3.9322	0.0243	-0.1362	-0.1042	0.3261	0.1145	-0.1916	-0.0078	0.1685	-0.1304	0.2012	0.0452	-0.0042	0.1792	-0.0467	0.1669	2.708	-0.7934	29.6845
10	4.9712	-4.3344	2.9703	7.7118	-7.2842	7.366	-0.0397	0.0572	0.2929	-0.0357	-0.1509	-0.4284	-0.0659	0.4622	0.1906	0.2656	-0.0339	0.0239	0.2282	-0.0881	0.1607	9.322	5.2778	12.4338
11	1.9189	-0.1346	0.6551	0.0134	-0.1092	3.1657	0.1105	0.2771	-0.1857	-0.0359	-0.0387	-0.0481	0.1427	0.2426	-0.0777	0.3431	0.0231	0.0302	0.2322	-0.0409	0.252	0.4675	-5.0715	11.2408
12	2.0213	-1.7982	-0.2274	1.875	0.0416	2.8856	0.1094	-0.0209	-0.26	0.1119	0.0112	0.3326	-0.2106	0.0975	-0.1433	0.2453	-0.0291	0.0441	0.197	-0.0342	0.239	-10.5318	-2.7009	17.9566
13	4.8479	2.5348	2.7262	4.4139	3.6583	7.056	0.1679	-0.0233	-0.1076	0.3024	0.057	-0.1807	0.2818	-0.2377	-0.1784	0.1832	0.0287	0.0416	0.2063	0.0439	0.1407	-28.1892	-0.9181	27.2739
14	4.6076	-1.5041	-2.9593	2.7367	2.0048	5.8854	-0.0288	0.2748	0.0055	-0.0721	0.0665	0.0987	0.1339	-0.2776	-0.0551	0.2223	-0.0217	-0.002	0.1707	0.0431	0.2134	-26.534	1.0377	26.0491
15	0.4953	0.8386	1.5534	1.7704	2.3555	6.4525	-0.0783	0.151	0.0061	0.0884	-0.011	0.2165	-0.1819	-0.1907	0.1096	0.249	0.0096	0.0595	0.343	0.0178	0.2829	-33.5852	3.0745	38.5697
16	4.2482	1.0775	4.0348	2.3307	1.6985	5.177	-0.0674	-0.3512	-0.0757	0.1075	-0.0726	0.3568	-0.062	-0.6384	0.1521	0.2714	-0.0369	0.064	0.2702	0.0511	0.2107	-36.9532	-2.547	40.5972
17	8.0507	1.9858	5.7647	1.3185	2.3408	5.7568	0.2467	-0.0739	-0.5106	0.1613	-0.0066	0.0844	0.5693	-0.2906	-0.2483	0.4168	-0.0692	0.0632	0.3911	0.0614	0.2997	-31.7319	-8.3245	47.5119
18	2.5249	2.2513	2.8358	2.8662	2.3864	5.6972	0.1134	-0.1044	-0.1188	0.1322	-0.0046	0.0384	0.2998	-0.053	-0.1172	0.1936	0.0262	0.0423	0.1862	0.0224	0.1937	-17.6765	-6.6272	39.098
19	5.3062	-2.1274	-5.1187	2.7483	3.1924	5.6795	0.4705	0.4976	1.0708	1.0563	-0.1017	-0.7176	-0.9947	-1.9824	-0.4076	0.4251	-0.0195	-0.0472	0.4625	0.079	0.347	25.0589	-28.4573	10.7256
20	6.3769	-0.8628	1.69	0.4272	1.0632	5.8067	-0.199	0.3799	0.4817	-0.2397	-0.1655	-0.193	-0.7456	-0.0277	0.3717	0.3466	-0.0014	0.0621	0.2386	0.0518	0.3634	23.5778	-34.4461	-7.0895
21	5.5416	-0.9105	-1.9024	6.829	0.1507	1.2327	-0.0211	-0.1857	0.2167	0.4941	0.024	-0.2529	-0.1296	0.0529	-0.0223	0.2447	0.026	-0.0525	0.1745	0.0309	0.1613	18.2289	-28.7962	1.9837
22	4.849	-0.546	1.7287	6.6949	4.0797	8.362	-0.0696	0.2364	0.0974	-0.5093	0.1737	-0.6443	-0.5213	0.7704	-0.1321	0.2528	-0.0195	0.1012	0.3127	0.0809	0.3499	33.5477	-39.9918	-4.2239
23	3.3049	4.2427	1.9715	7.7802	4.5632	3.9472	-0.0567	0.1919	-0.2015	-0.0139	0.1745	-0.5656	0.0119	0.4488	-0.1602	0.2691	0.0335	-0.0209	0.2724	0.0674	0.2785	30.8948	-50.06	-0.2312
24	0.58	0.4273	-0.25	1.6014	-0.2171	0.7837	0.0498	-0.203	-0.0346	0.1718	-0.0769	-0.1203	0.015	-0.004	0.02	0.2149	0.0002	-0.007	0.2376	0.0098	0.21	16.7208	-48.4702	5.3953
25	4.4714	2.2893	2.9004	4.8923	1.6267	7.9307	0.1339	-0.1143	-0.0213	0.4465	-0.1228	-0.2046	-0.1483	-0.2452	-0.0112	0.2283	0.0414	0.0449	0.1706	0.0185	0.2211	-3.3243	24.2262	62.6897
26	6.6243	-5.2802	5.3361	5.2141	-3.1238	5.6358	-1.5667	-0.0875	1.1799	0.3561	0.0377	0.3253	-1.4728	-0.3925	1.1926	0.7714	0.0937	0.0102	0.4155	-0.084	0.5891	-3.5736	32.7599	52.7846
27	2.7426	-1.4901	-1.2619	2.2283	0.681	2.8115	0.1549	0.0487	0.1804	0.0949	-0.0505	-0.2982	-0.2993	0.0477	-0.1335	0.2681	-0.0333	0.0129	0.2135	0.0335	0.2843	-1.6752	25.0042	61.347
28	5.9069	4.1359	5.1781	5.9403	4.3924	4.7514	-0.1212	0.3589	-0.3497	-0.4144	0.2716	-0.6041	-0.1065	0.4956	-0.21	0.3083	0.0134	0.1023	0.2304	0.0386	0.2273	3.1569	5.5405	55.2337
29	1.7738	0.0731	0.0509	1.441	0.903	0.6897	0.1043	-0.2282	-0.1436	0.2146	-0.0995	-0.1011	0.1447	-0.116	-0.0113	0.3781	-0.0118	0.0326	0.2617	0.0448	0.2337	-7.7118	7.8741	64.4107
30	2.6793	0.9366	1.7944	4.0851	0.0716	5.375	-0.2891	-0.1699	0.0231	0.1367	0.0361	0.1551	-0.5726	-0.2491	0.2278	0.2109	0.0176	0.0368	0.2041	0.0315	0.2665	-13.847	17.9725	64.8989
31	5.0561	3.4291	-2.3298	2.5149	-2.3943	6.2644	0.0171	0.1466	0.4288	0.2003	0.3107	0.2045	-0.3508	0.2817	-0.3404	0.3391	-0.049	0.0705	0.2996	-0.043	0.2379	28.6419	-4.1212	-30.7502
32	8.3841	3.2686	-4.3967	8.147	-3.6784	2.8955	-0.5965	1.1187	-0.0359	-1.4073	0.758	0.2031	0.9651	-0.0624	-0.0926	0.5263	-0.0914	0.0509	0.3616	-0.0801	0.4212	25.7606	-16.9055	-35.4339
33	1.3444	-1.0087	1.933	2.8311	-1.1952	4.1561	0.0267	0.1518	0.0677	-0.1785	-0.0525	-0.2687	-0.1798	0.361	0.047	0.2476	-0.0405	0.0475	0.2283	-0.0165	0.2356	29.844	-7.349	-31.0755
34	2.6325	3.2926	-2.5538	6.0781	-5.6613	5.4432	0.2621	0.0448	-0.0826	0.0452	-0.0465	-0.0313	-0.0707	0.5084	-0.0364	0.2822	0.0208	0.0192	0.2347	-0.0562	0.2199	25.9031	-13.7999	-9.6012
35	4.0342	0.8268	-1.1775	1.8973	-1.1907	2.2599	0.0486	-0.2754	0.2672	0.2698	0.0066	-0.2125	-0.1477	0.2824	-0.0693	0.3186	-0.0214	-0.0371	0.2519	-0.0631	0.2525	30.0352	-1.7494	-14.1279
36	4.0208	1.4883	-2.4599	1.5875	-0.2813	3.7301	0.1337	0.024	0.1033	-0.0372	0.0268	0.0576	-0.2201	0.0934	-0.1828	0.2426	0.0144	-0.0304	0.2072	0.0048	0.2123	14.1692	-1.6327	-22.144
37	8.0015	-2.787	-2.3849	7.2958	1.9904	6.9063	0.3839	0.0823	0.6289	0.0796	-0.1003	-0.6375	-0.9524	-0.9212	-0.1877	0.3436	0.0496	0.0485	0.2571	0.0302	0.334	-20.8136	1.6185	94.9797
38	6.0002	0.4229	2.7149	6.2535	-1.5071	3.8723	-0.2219	-0.6902	0.064	0.5496	0.3747	-0.5975	0.6688	-0.3783	-0.1517	0.4621	0.0947	0.0253	0.3417	-0.0117	0.2647	-15.4785	-15.2875	93.5832
39	0.5639	0.2481	0.171	1.3673	0.5359	2.0996	0.014	-0.0577	0.0164	0.0764	0.0097	0.1436	0.0419	-0.2792	-0.0131	0.2417	0.0173	0.0191	0.2348	0.0405	0.222	-17.6335	-9.9899	87.8649
40	4.6773	-5.1772	-4.6474	5.6757	5.1472	4.6044	-0.3565	-0.1568	-0.7783	0.0981	-0.0816	0.8712	0.5186	-0.5372	0.4585	0.4993	-0.0614	-0.0219	0.4323	-0.0065	0.3937	-26.0875	-11.3278	74.3647
41	0.7149	-0.0411	0.0702	1.2173	-0.2218	1.0155	-0.002	0.1459	0.1269	-0.079	0.0187	0.017	-0.0828	-0.0259	-0.0172	0.3042	-0.023	0.0182	0.2318	0.0171	0.2207	-9.12	-4.9186	77.0083
42	8.1109	-0.8671	-0.9467	5.6556	-0.0632	5.4628	0.6636	-0.0458	0.5501	0.565	-0.4655	-0.0444	-1.9224	-0.0686	-0.0186	0.4513	-0.0216	-0.0131	0.2992	0.0603	0.2574	-10.1968	4.9831	90.1863
43	4.9685	2.1753	-1.3169	6.4759	-3.1551	1.5706	-0.0422	-0.0583	-0.2211	-0.1269	-0.2132	0.239	0.3825	0.0453	0.2321	0.3413	-0.0082	0.0438	0.2515	-0.045	0.2652	-31.0561	24.9804	55.9182
44	1.7818	-1.5282	0.0431	5.0964	-0.3963	2.1608	-0.1076	-0.1327	-0.0891	0.0039	0.0703	0.5158	0.3274	-0.3643	-0.0066	0.256	-0.0504	0.0753	0.2523	-0.0211	0.239	-33.3113	27.8254	57.3576
45	4.5737	6.0141	-6.4692	9.396	-7.6453	9.6866	0.0416	0.7176	0.3268	-0.1731	0.3886	0.4631	0.0009	-0.9929	-0.4808	0.296	0.0083	0.0182	0.3291	-0.0079	0.2723	-33.0132	51.788	50.0899
46	5.7289	2.5374	-0.27	4.472	-0.192	1.491	0.0807	-0.1639	0.2235	0.2335	-0.089	0.7471	-0.093	-0.1598	0.0129	0.3442	0.0723	0.1349	0.271	-0.0261	0.3216	-35.2975	42.3469	62.0259
47	4.3525	4.4142	-3.895	6.3158	-2.1875	5.0758	-0.2263	-0.671	0.0918	2.2754	0.2946	-0.1039	-1.3755	-0.3363	-0.2553	0.5728	0.0503	0.1128	0.5088	-0.0384	0.5031	-38.9711	44.4451	66.9231
48	3.6152	2.0357	-1.4767	2.5112	-0.0124	2.3189	0.1415	-0.1885	0.0298	0.3181	-0.1333	0.1449	-0.0101	0.0287	-0.0407	0.4034	0.0338	0.0586	0.2781	-0.0027	0.2017	-22.0333	36.9152	65.6648

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 0:31)
2	X-RAY DIFFRACTION	2	(chain A and resid 32:81)
3	X-RAY DIFFRACTION	3	(chain A and resid 82:105)
4	X-RAY DIFFRACTION	4	(chain A and resid 106:153)
5	X-RAY DIFFRACTION	5	(chain A and resid 154:165)
6	X-RAY DIFFRACTION	6	(chain A and resid 166:217)
7	X-RAY DIFFRACTION	7	(chain B and resid 0:18)
8	X-RAY DIFFRACTION	8	(chain B and resid 19:36)
9	X-RAY DIFFRACTION	9	(chain B and resid 37:87)
10	X-RAY DIFFRACTION	10	(chain B and resid 88:128)
11	X-RAY DIFFRACTION	11	(chain B and resid 129:183)
12	X-RAY DIFFRACTION	12	(chain B and resid 184:217)
13	X-RAY DIFFRACTION	13	(chain C and resid 0:23)
14	X-RAY DIFFRACTION	14	(chain C and resid 24:74)
15	X-RAY DIFFRACTION	15	(chain C and resid 75:104)
16	X-RAY DIFFRACTION	16	(chain C and resid 105:141)
17	X-RAY DIFFRACTION	17	(chain C and resid 142:168)
18	X-RAY DIFFRACTION	18	(chain C and resid 169:217)
19	X-RAY DIFFRACTION	19	(chain D and resid 0:8)
20	X-RAY DIFFRACTION	20	(chain D and resid 9:31)
21	X-RAY DIFFRACTION	21	(chain D and resid 32:59)
22	X-RAY DIFFRACTION	22	(chain D and resid 60:83)
23	X-RAY DIFFRACTION	23	(chain D and resid 84:131)
24	X-RAY DIFFRACTION	24	(chain D and resid 132:217)
25	X-RAY DIFFRACTION	25	(chain E and resid 0:22)
26	X-RAY DIFFRACTION	26	(chain E and resid 23:31)
27	X-RAY DIFFRACTION	27	(chain E and resid 32:88)
28	X-RAY DIFFRACTION	28	(chain E and resid 89:124)
29	X-RAY DIFFRACTION	29	(chain E and resid 125:192)
30	X-RAY DIFFRACTION	30	(chain E and resid 193:217)
31	X-RAY DIFFRACTION	31	(chain F and resid 0:19)
32	X-RAY DIFFRACTION	32	(chain F and resid 20:35)
33	X-RAY DIFFRACTION	33	(chain F and resid 36:86)
34	X-RAY DIFFRACTION	34	(chain F and resid 87:107)
35	X-RAY DIFFRACTION	35	(chain F and resid 108:170)
36	X-RAY DIFFRACTION	36	(chain F and resid 171:217)
37	X-RAY DIFFRACTION	37	(chain G and resid 1:10)
38	X-RAY DIFFRACTION	38	(chain G and resid 11:31)
39	X-RAY DIFFRACTION	39	(chain G and resid 32:103)
40	X-RAY DIFFRACTION	40	(chain G and resid 104:128)
41	X-RAY DIFFRACTION	41	(chain G and resid 129:206)
42	X-RAY DIFFRACTION	42	(chain G and resid 207:217)
43	X-RAY DIFFRACTION	43	(chain H and resid 0:32)
44	X-RAY DIFFRACTION	44	(chain H and resid 33:94)
45	X-RAY DIFFRACTION	45	(chain H and resid 95:112)
46	X-RAY DIFFRACTION	46	(chain H and resid 113:153)
47	X-RAY DIFFRACTION	47	(chain H and resid 154:165)
48	X-RAY DIFFRACTION	48	(chain H and resid 166:217)