PDB-3wgd: Crystal structure of ERp46 Trx1

ID or keywords:

Entry

Database: PDB / ID: 3wgd

Title

Crystal structure of ERp46 Trx1

Components

Thioredoxin domain-containing protein 5

Keywords

ISOMERASE / PDI family member /

thioredoxin domain /

protein disulfide isomerase

Function / homology

Function and homology information

Oxidoreductases; Acting on a sulfur group of donors; With a disulfide as acceptor /

protein disulfide-isomerase / Lysosome Vesicle Biogenesis / Golgi Associated Vesicle Biogenesis /

protein disulfide isomerase activity /

protein-disulfide reductase activity / lysosomal lumen / azurophil granule lumen /

protein folding /

endoplasmic reticulum lumen ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Inaba, K. / Suzuki, M. / Kojima, R.

Citation

Journal: Structure / Year: 2014
Title: Radically different thioredoxin domain arrangement of ERp46, an efficient disulfide bond introducer of the mammalian PDI family
Authors: Kojima, R. / Okumura, M. / Masui, S. / Kanemura, S. / Inoue, M. / Saiki, M. / Yamaguchi, H. / Hikima, T. / Suzuki, M. / Akiyama, S. / Inaba, K.

History

Deposition	Aug 4, 2013	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jun 25, 2014	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3wgd.cif.gz	418.6 KB	Display	PDBx/mmCIF format
PDB format	pdb3wgd.ent.gz	361.3 KB	Display	PDB format
PDBx/mmJSON format	3wgd.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/wg/3wgd ftp://data.pdbj.org/pub/pdb/validation_reports/wg/3wgd	HTTPS FTP

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Related structure data

Related structure data	3wgeC 3wgxC C: citing same article (ref.)
Similar structure data	5hds-d 5lbd-2 3q7y-d 1wn9-d 3k1x-3 4qsy-d 1t1a-d 4roj-1 6ekh-d 1t19-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

3wgeC

3wgxC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#79 - Jul 2006 Amyloid-beta Precursor Protein similarity (1) #189 - Sep 2015 Amyloids similarity (1) #108 - Dec 2008 Hsp90 similarity (1) #110 - Feb 2009 Auxin and TIR1 Ubiquitin Ligase similarity (1) #233 - May 2019 S-Nitrosylated Hemoglobin similarity (3) #91 - Jul 2007 Thymine Dimers similarity (3) #35 - Nov 2002 Ferritin and Transferrin similarity (1)

Deposited unit

A: Thioredoxin domain-containing protein 5

B: Thioredoxin domain-containing protein 5

C: Thioredoxin domain-containing protein 5

D: Thioredoxin domain-containing protein 5

E: Thioredoxin domain-containing protein 5

F: Thioredoxin domain-containing protein 5

G: Thioredoxin domain-containing protein 5

H: Thioredoxin domain-containing protein 5

I: Thioredoxin domain-containing protein 5

hetero molecules

119 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Thioredoxin domain-containing protein 5

hetero molecules

defined by author&software
13.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Thioredoxin domain-containing protein 5

hetero molecules

defined by author&software
13.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Thioredoxin domain-containing protein 5

hetero molecules

defined by author&software
13.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Thioredoxin domain-containing protein 5

hetero molecules

defined by author&software
13.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Thioredoxin domain-containing protein 5

hetero molecules

defined by author&software
13.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Thioredoxin domain-containing protein 5

hetero molecules

defined by author&software
13 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Thioredoxin domain-containing protein 5

hetero molecules

defined by author&software
13.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Thioredoxin domain-containing protein 5

hetero molecules

defined by author&software
13.1 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

9

I: Thioredoxin domain-containing protein 5

hetero molecules

defined by author&software
13.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	50.440, 94.680, 142.020
Angle α, β, γ (deg.)	90.00, 90.85, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Thioredoxin domain-containing protein 5 / ERp46 / Endoplasmic reticulum resident protein 46 / ER protein 46 / Thioredoxin-like protein p46 Mass: 12876.557 Da / Num. of mol.: 9 / Fragment: Trx1 domain, UNP residues 62-170 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: TXNDC5 / Plasmid: pOPTG / Production host: Escherichia coli (E. coli) / Strain (production host): C41(DE3)RIPL / References: UniProt: Q8NBS9
#2: Chemical	ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: PO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-K / POTASSIUM ION Mass: 39.098 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: K
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 302 / 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: 2.93 Å³/Da / Density % sol: 57.96 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.8 Details: 0.092M Sodium phosphate, 1.308M Potassium phosphate, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SPring-8 / Beamline: BL44XU / Wavelength: 0.9 Å
Detector	Type: RAYONIX MX225HE / Detector: CCD / Date: Jul 3, 2012
Radiation	Monochromator: DIP-6040 Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9 Å / Relative weight: 1
Reflection	Resolution: 2.5→35.5 Å / Num. obs: 45514 / % possible obs: 98.2 % / Redundancy: 3.5 % / B_iso Wilson estimate: 27.53 Å²
Reflection shell	Resolution: 2.5→2.64 Å / % possible all: 94.7

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.8.1_1168)	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.5→34.773 Å / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.8493 / SU ML: 0.32 / σ(F): 1.37 / Phase error: 22.85 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2346	2305	5.07 %
R_work	0.188	-	-
obs	0.1903	45487	98.23 %

Solvent computation

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

Displacement parameters

B_iso max: 126.53 Å² / B_iso mean: 46.5536 Å² / B_iso min: 14.34 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→34.773 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7994	0	146	302	8442

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	8367
X-RAY DIFFRACTION	f_angle_d	0.68	11307
X-RAY DIFFRACTION	f_chiral_restr	0.051	1140
X-RAY DIFFRACTION	f_plane_restr	0.002	1441
X-RAY DIFFRACTION	f_dihedral_angle_d	13.152	2956

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 16

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.5-2.5543	0.319	129	0.264	2578	2707	94
2.5543-2.6137	0.2909	147	0.2573	2567	2714	95
2.6137-2.6791	0.2908	142	0.2563	2613	2755	96
2.6791-2.7515	0.3199	146	0.2542	2632	2778	96
2.7515-2.8324	0.3372	121	0.2376	2681	2802	97
2.8324-2.9238	0.2867	143	0.2319	2651	2794	98
2.9238-3.0282	0.2622	128	0.218	2719	2847	98
3.0282-3.1494	0.229	151	0.2037	2729	2880	99
3.1494-3.2926	0.2684	138	0.2091	2695	2833	99
3.2926-3.4661	0.2397	149	0.1874	2717	2866	100
3.4661-3.683	0.201	146	0.1653	2744	2890	100
3.683-3.967	0.2265	139	0.1602	2797	2936	100
3.967-4.3656	0.1702	161	0.1402	2710	2871	100
4.3656-4.9957	0.1777	156	0.1314	2760	2916	100
4.9957-6.288	0.2288	148	0.1659	2799	2947	100
6.288-34.7763	0.2215	161	0.1829	2790	2951	100

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	6.6064	0.2794	3.227	3.8552	-1.3039	2.476	-0.1742	-0.051	-0.0145	0.0904	0.2696	-0.1035	-0.0034	-0.1443	-0.0689	0.2669	0.0371	0.0456	0.1792	0.0133	0.2455	10.3317	-6.0822	61.0871
2	6.6403	-1.6211	0.0755	4.1556	-1.3136	2.4518	-0.0276	0.0192	0.3465	0.1507	-0.001	0.0002	0.0464	-0.0932	0.0378	0.2931	-0.0253	0.0229	0.1233	-0.0161	0.2052	10.5085	-1.2671	61.9538
3	5.7837	-0.8699	-1.526	5.6593	6.1199	9.2078	0.1473	0.4742	0.9186	-0.3726	0.1652	-0.641	-0.7475	0.1757	-0.2428	0.3658	-0.0437	-0.0109	0.2211	0.0832	0.4937	11.2482	8.1865	55.1393
4	4.4052	-4.8439	5.1425	5.3739	-5.7061	6.0706	-0.333	-1.4244	-0.3066	1.0122	0.2955	0.7673	-0.2573	-0.6418	-0.1099	0.4017	-0.0299	0.1211	0.5734	0.0777	0.5052	12.719	-6.6629	109.2575
5	4.0797	-2.0267	1.5826	3.4874	-2.4078	1.7147	0.0402	-0.3213	0.0431	0.0364	0.1077	-0.0369	-0.4375	-0.1362	-0.1419	0.3596	0.0561	0.0672	0.369	-0.0175	0.2912	18.9434	-6.0523	101.9612
6	5.4621	0.2008	3.9299	7.7543	0.049	5.0168	-0.027	-0.2825	0.4988	1.1153	0.058	0.1281	0.3882	0.3827	-0.0134	0.4912	0.104	0.1051	0.5437	-0.1054	0.3378	13.45	2.5858	110.1332
7	8.6947	-2.1122	3.4605	6.674	-1.9919	7.3377	-0.0054	0.114	0.3172	-0.2093	-0.0076	0.0374	-0.0873	0.3349	-0.0084	0.3232	-0.0235	0.0139	0.1575	-0.0665	0.2262	20.0312	-2.9882	100.5701
8	9.0284	-0.881	0.7547	2.2735	2.6314	9.1129	0.0575	0.2186	0.2051	-0.1069	-0.1364	-0.1044	-1.3745	0.1936	0.0668	0.5548	0.0466	0.0149	0.2356	-0.034	0.4351	17.7107	10.146	100.8352
9	2.2669	-2.2227	-2.2273	2.9905	0.2257	8.1141	-0.1221	-0.208	0.1364	0.1708	-0.3378	-0.0682	-0.6651	0.4268	0.2452	0.2704	-0.0836	-0.0126	0.32	0.1113	0.4681	8.9787	33.8257	85.1069
10	5.9814	-1.4912	-0.7025	0.4992	-0.3877	4.4494	0.5007	0.2984	-0.7655	-0.6738	-0.5921	0.099	0.1729	-0.0047	0.0483	0.3625	-0.0382	0.0165	0.2105	-0.0975	0.3408	4.6192	23.5889	74.2515
11	2.8265	-1.7597	1.3635	2.5045	-0.9245	1.271	-0.0315	-0.2915	0.1614	0.0353	0.0129	-0.2395	-0.2676	-0.0073	0.0372	0.3272	-0.0326	0.0101	0.2298	0.0342	0.3055	5.1474	29.1276	90.6843
12	5.2543	-2.3042	2.7312	7.1328	-2.5622	4.2614	-0.1486	0.3208	-0.6655	-0.9598	-0.089	-1.8341	0.7042	1.2409	-0.1597	0.4899	0.0946	0.0871	0.3747	-0.1562	0.5975	17.5217	18.1288	83.6907
13	0.7388	-0.8195	-0.4253	1.4844	-0.1684	1.0237	0.0159	-0.0659	0.0551	0.083	0.0995	-0.0764	0.087	-0.1644	-0.1122	0.375	-0.0299	-0.035	0.2079	-0.042	0.2146	-1.9672	27.7976	83.4076
14	5.4238	-0.8407	0.0886	4.4563	1.5784	7.7934	-0.1862	0.0172	-0.5997	0.3341	0.2654	0.1268	0.7102	-0.241	-0.099	0.2959	-0.0183	0.018	0.2114	0.0357	0.333	3.6936	16.2219	91.587
15	6.2575	-3.064	3.7739	6.7846	-4.0099	5.2779	-0.955	-0.2268	0.0627	0.7239	-0.2817	-0.4729	-0.3606	0.4381	1.1145	0.3645	-0.0783	-0.0882	0.5258	0.0526	0.5087	1.9383	33.3113	42.2433
16	7.2416	-4.8678	-3.7787	3.6229	1.3759	5.8463	0.1527	1.415	-1.7458	-0.3414	-0.2699	-0.2986	0.05	-0.7026	0.1641	0.3752	-0.0172	0.0342	0.4306	-0.1759	0.6332	-2.3871	23.0503	32.5606
17	7.3843	-7.4681	0.1744	7.6355	-0.4745	2.2632	-0.2978	-0.6463	-0.2442	1.2295	0.0592	-1.0082	0.249	-0.0683	0.2565	0.3872	-0.0548	-0.1572	0.2617	0.108	0.6778	-5.7612	29.341	44.6529
18	7.7974	-3.1842	0.4364	9.5005	-0.7921	7.5659	0.1047	-0.6177	-0.3941	0.6308	-0.4012	-0.7042	-0.431	-0.0107	0.2775	0.3778	-0.0721	-0.1321	0.4348	0.1167	0.4043	1.2634	29.6813	50.8542
19	7.3146	5.3007	1.9297	4.1389	3.0181	9.3913	0.2398	0.3034	-0.0356	0.523	0.3047	-1.3891	1.0019	1.7387	-0.66	0.4404	0.1572	-0.0245	0.5883	0.1721	1.1146	11.5462	17.3178	42.2397
20	4.3957	-1.9699	-1.0554	2.7037	0.4063	4.3817	-0.1827	0.151	-0.642	0.2858	0.0927	-0.5442	0.2435	-0.3046	0.0846	0.3466	-0.0402	-0.0381	0.2147	-0.0034	0.3609	-8.5597	27.6248	41.5215
21	7.7582	-3.2691	-1.9296	5.9078	-0.3002	8.6339	-0.0077	-0.1643	-1.9698	0.8762	-0.5635	0.5387	0.3392	-0.7274	0.5901	0.384	-0.0752	0.0992	0.3407	0.1407	0.865	-7.5555	18.3805	48.1361
22	1.7842	-1.3775	0.4518	1.4608	-0.9496	0.9803	-0.0405	0.0125	-0.6874	0.0033	-0.371	-0.1608	0.1196	0.2423	-0.9509	0.3573	0.1619	-0.3596	0.5474	0.6824	1.218	-0.0381	15.944	52.6977
23	5.7584	-1.4136	-1.2887	3.2191	-1.5808	4.3249	-0.1944	-0.5054	-0.5589	0.493	0.0174	0.0235	0.3488	-0.4476	0.1319	0.2965	-0.0688	-0.0146	0.5473	0.1023	0.3362	33.8823	-14.6313	113.8175
24	4.5269	1.7196	-1.1077	2.862	-1.4512	4.8199	0.0983	-1.198	-0.6314	-0.111	-0.0653	-0.0696	0.2967	-0.1951	-0.0361	0.3302	-0.0393	-0.0476	0.5695	0.1941	0.3734	34.0757	-18.2307	117.2897
25	1.5072	-0.059	0.7461	2.7027	-1.512	1.5237	-0.2019	-1.6335	-0.4335	0.5367	0.0117	0.0124	0.3179	-0.2367	0.2046	0.5325	0.0028	-0.043	1.4555	0.5919	0.4683	34.4444	-18.151	128.8489
26	4.1025	1.25	-4.074	7.3036	-2.8931	4.4605	-0.3847	0.9234	-0.2367	-0.5664	0.4775	0.2108	0.8239	-0.241	-0.0076	0.3034	-0.0105	-0.1035	0.3174	-0.0133	0.3885	22.7813	-17.8213	68.3789
27	6.1567	-5.5385	-1.1588	6.0235	2.4155	2.1254	0.0283	-0.1669	-0.2629	-0.0791	0.4263	-0.0005	-0.0862	-0.4847	-0.4019	0.2919	-0.0288	0.0282	0.1949	0.0103	0.2945	27.132	-3.8012	71.9441
28	4.7608	-3.7288	-4.3604	5.3504	5.2155	5.3623	0.079	0.2662	-0.4442	0.3684	-0.2054	0.0315	0.6074	-0.5165	0.276	0.2483	-0.0129	-0.0135	0.245	0.0212	0.2751	30.3681	-17.594	73.3851
29	6.2867	-2.5116	0.2051	5.7771	-0.2623	3.5397	0.1265	-0.175	-0.9376	-0.2523	-0.1478	0.7436	0.6605	-0.425	0.067	0.3312	-0.0709	-0.0033	0.2405	0.0636	0.318	23.7641	-23.404	76.8667
30	4.5998	-5.9037	-6.1065	9.7887	7.3365	8.213	0.0757	-0.4752	0.5537	-0.1639	-0.5898	1.5826	-0.4135	-1.9829	0.595	0.3638	0.0183	0.1046	0.6849	-0.1029	0.5545	15.5408	-10.2869	80.2646
31	1.637	-1.293	-1.0118	2.0377	0.4831	2.0229	-0.0386	-0.11	0.1067	-0.0075	-0.0528	-0.1045	0.0419	0.1528	0.0987	0.3819	0.0018	-0.0357	0.2017	0.0072	0.2783	33.5895	-14.0923	72.7161
32	7.6099	-0.4354	0.0247	2.3156	-3.6169	5.8898	0.012	-0.7478	0.2142	0.4211	-0.4017	-0.6929	0.0525	0.7926	0.3694	0.2486	0.0087	-0.0557	0.3178	0.0639	0.3646	32.1904	-13.9018	84.5431
33	3.8374	1.1271	1.2831	8.0362	3.8649	2.0815	0.1278	-0.4666	-0.1915	1.2901	-0.0228	-0.0827	0.162	-0.0474	-0.0312	0.4899	0.0215	0.0423	0.3974	0.0799	0.2292	24.7808	-16.1347	89.2043
34	7.7567	2.1326	0.7254	7.9546	0.0147	0.787	-0.381	0.1387	0.5902	-0.3361	0.0116	0.4279	-0.1359	-0.4324	0.1968	0.34	0.0598	-0.0228	0.6615	-0.1705	0.5088	38.2722	22.3729	116.8766
35	5.0752	1.4332	-0.4613	4.7334	0.5021	1.8194	-0.189	-0.2659	-0.1602	-0.0907	-0.293	0.4466	0.0198	-0.4018	0.419	0.2442	0.0451	-0.0183	0.4788	-0.0999	0.3135	42.1029	16.7117	116.2269
36	3.6158	0.3184	-3.0668	2.6355	-3.2224	5.9484	0.0095	0.4194	-0.4197	0.1187	0.0127	0.8633	0.2344	-0.9851	0.0101	0.3874	-0.1507	0.1401	0.6725	-0.1647	0.5535	35.8997	12.8992	119.752
37	2.7435	3.0376	1.9565	7.9081	-1.2851	4.3809	0.0286	-0.3354	-0.1897	0.553	-0.5065	-0.055	0.0493	0.4204	0.5196	0.309	0.038	0.0502	0.4603	-0.0365	0.2839	51.7896	17.8925	119.5113
38	2.0742	-0.3836	1.6637	2.4657	-0.6202	6.2574	0.0367	-0.2679	-0.7069	0.0066	0.1152	-0.0423	0.6659	0.5516	0.1833	0.3335	0.0618	0.1216	0.6322	-0.0157	0.6579	48.186	6.494	116.2786
39	6.9876	-0.4886	-0.0536	6.7805	-5.5265	4.5377	0.2703	-0.3252	-0.834	-0.6096	-0.0113	1.0807	1.0397	-0.1872	-0.291	0.4575	-0.073	0.0645	0.5376	-0.1557	0.531	40.944	2.5711	112.6871
40	4.3996	1.2314	-5.0811	4.8471	-1.4579	6.1838	-0.6186	0.0981	-0.5043	0.2333	0.0935	0.1864	0.6434	-0.4237	0.3978	0.5099	-0.0551	0.1554	1.0855	-0.1712	0.4053	21.6672	22.9901	127.7667
41	8.4446	-4.1883	-4.8885	7.0852	2.859	2.8837	-0.3895	-0.7279	0.5943	0.4882	0.2982	0.2803	0.1155	0.1811	0.2131	0.4466	-0.0654	0.0646	0.6867	-0.1249	0.4406	25.8956	35.7933	128.3237
42	4.2707	-2.014	-2.9185	3.9337	2.2603	2.2687	-0.3355	-0.3604	-0.504	0.4414	0.1385	0.4185	0.0754	-0.6214	0.111	0.4486	-0.0369	0.0992	0.8025	-0.1844	0.3839	29.0733	22.8945	132.9159
43	4.8668	3.3901	-3.0585	3.2926	0.2652	8.0513	-0.4582	-1.2815	-0.0513	0.0514	-0.0056	0.3993	0.7002	-0.7564	0.5443	0.4272	-0.0929	0.0361	1.0911	-0.0834	0.3501	19.4582	21.9726	137.6073
44	3.2284	0.3097	-3.3906	0.0758	-0.5819	4.6029	-0.2931	-1.0024	0.3531	0.1489	0.1228	0.035	0.2945	0.1145	0.1854	0.4481	-0.0005	0.0606	0.7058	-0.1817	0.3681	31.9016	26.3685	131.8015
45	4.758	-2.1425	2.1873	3.2599	-4.2292	5.7803	-0.024	-1.2625	0.2525	0.8631	-0.2546	-0.83	-0.0381	0.134	0.3381	0.5037	-0.0969	-0.0353	1.0771	-0.0724	0.4894	30.5334	28.7192	142.9469
46	4.617	-0.0361	-3.8933	2.4517	-1.0105	6.9831	0.1932	-0.4304	0.5393	0.5609	-0.0132	0.1542	-0.2441	-0.0592	-0.4516	0.6148	-0.1025	0.1456	1.5152	-0.1456	0.3389	22.8423	27.3819	147.6761
47	7.3126	2.6406	0.8612	7.4707	-1.7326	2.0723	-0.7407	0.619	0.0409	-1.0328	0.7034	-0.3865	-0.3871	-0.3373	0.2127	0.4787	-0.1267	0.0442	0.7615	0.0846	0.4497	-6.9613	-14.7696	18.3946
48	0.9953	-1.5569	1.7593	3.5002	-1.5163	4.767	-0.4846	0.7542	0.5853	0.1108	0.2479	-0.5893	-0.5542	0.0556	0.2836	0.3106	-0.0654	0.0123	0.586	0.2162	0.3084	-12.9792	-16.2233	25.8123
49	3.9439	-0.8487	3.4586	3.5745	-0.8414	9.1623	-0.5829	0.7069	0.9351	-0.5641	0.3025	-0.0967	-0.8521	-0.2049	0.3553	0.6351	-0.1684	-0.0694	0.6998	0.2908	0.5816	-7.9263	-5.2265	19.9127
50	3.6707	1.453	-0.434	3.8532	-0.1707	4.3049	0.0958	0.388	0.2655	-0.0867	0.1708	0.3689	-0.0995	-0.232	-0.2835	0.34	0.0212	0.0106	0.3412	0.137	0.3113	-13.3007	-13.9092	26.2026
51	4.5513	-0.0438	-1.2844	3.4742	-4.8307	7.2093	0.0154	0.0731	1.1828	0.2111	0.2029	0.56	-1.358	-0.2387	-0.2101	0.652	-0.0116	-0.1033	0.3282	0.0891	0.6746	-11.9375	-3.4806	33.1201

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESID 60 THROUGH 89 )
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESID 90 THROUGH 142 )
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESID 143 THROUGH 170 )
4	X-RAY DIFFRACTION	4	CHAIN B AND (RESID 60 THROUGH 67 )
5	X-RAY DIFFRACTION	5	CHAIN B AND (RESID 68 THROUGH 89 )
6	X-RAY DIFFRACTION	6	CHAIN B AND (RESID 90 THROUGH 107 )
7	X-RAY DIFFRACTION	7	CHAIN B AND (RESID 108 THROUGH 148 )
8	X-RAY DIFFRACTION	8	CHAIN B AND (RESID 149 THROUGH 170 )
9	X-RAY DIFFRACTION	9	CHAIN C AND (RESID 59 THROUGH 67 )
10	X-RAY DIFFRACTION	10	CHAIN C AND (RESID 68 THROUGH 77 )
11	X-RAY DIFFRACTION	11	CHAIN C AND (RESID 78 THROUGH 106 )
12	X-RAY DIFFRACTION	12	CHAIN C AND (RESID 107 THROUGH 114 )
13	X-RAY DIFFRACTION	13	CHAIN C AND (RESID 115 THROUGH 142 )
14	X-RAY DIFFRACTION	14	CHAIN C AND (RESID 143 THROUGH 170 )
15	X-RAY DIFFRACTION	15	CHAIN D AND (RESID 60 THROUGH 67 )
16	X-RAY DIFFRACTION	16	CHAIN D AND (RESID 68 THROUGH 77 )
17	X-RAY DIFFRACTION	17	CHAIN D AND (RESID 78 THROUGH 89 )
18	X-RAY DIFFRACTION	18	CHAIN D AND (RESID 90 THROUGH 107 )
19	X-RAY DIFFRACTION	19	CHAIN D AND (RESID 108 THROUGH 113 )
20	X-RAY DIFFRACTION	20	CHAIN D AND (RESID 114 THROUGH 142 )
21	X-RAY DIFFRACTION	21	CHAIN D AND (RESID 143 THROUGH 156 )
22	X-RAY DIFFRACTION	22	CHAIN D AND (RESID 157 THROUGH 170 )
23	X-RAY DIFFRACTION	23	CHAIN E AND (RESID 60 THROUGH 89 )
24	X-RAY DIFFRACTION	24	CHAIN E AND (RESID 90 THROUGH 142 )
25	X-RAY DIFFRACTION	25	CHAIN E AND (RESID 143 THROUGH 170 )
26	X-RAY DIFFRACTION	26	CHAIN F AND (RESID 60 THROUGH 67 )
27	X-RAY DIFFRACTION	27	CHAIN F AND (RESID 68 THROUGH 77 )
28	X-RAY DIFFRACTION	28	CHAIN F AND (RESID 78 THROUGH 89 )
29	X-RAY DIFFRACTION	29	CHAIN F AND (RESID 90 THROUGH 106 )
30	X-RAY DIFFRACTION	30	CHAIN F AND (RESID 107 THROUGH 114 )
31	X-RAY DIFFRACTION	31	CHAIN F AND (RESID 115 THROUGH 142 )
32	X-RAY DIFFRACTION	32	CHAIN F AND (RESID 143 THROUGH 156 )
33	X-RAY DIFFRACTION	33	CHAIN F AND (RESID 157 THROUGH 170 )
34	X-RAY DIFFRACTION	34	CHAIN G AND (RESID 60 THROUGH 67 )
35	X-RAY DIFFRACTION	35	CHAIN G AND (RESID 68 THROUGH 107 )
36	X-RAY DIFFRACTION	36	CHAIN G AND (RESID 108 THROUGH 120 )
37	X-RAY DIFFRACTION	37	CHAIN G AND (RESID 121 THROUGH 142 )
38	X-RAY DIFFRACTION	38	CHAIN G AND (RESID 143 THROUGH 156 )
39	X-RAY DIFFRACTION	39	CHAIN G AND (RESID 157 THROUGH 170 )
40	X-RAY DIFFRACTION	40	CHAIN H AND (RESID 61 THROUGH 67 )
41	X-RAY DIFFRACTION	41	CHAIN H AND (RESID 68 THROUGH 77 )
42	X-RAY DIFFRACTION	42	CHAIN H AND (RESID 78 THROUGH 89 )
43	X-RAY DIFFRACTION	43	CHAIN H AND (RESID 90 THROUGH 113 )
44	X-RAY DIFFRACTION	44	CHAIN H AND (RESID 114 THROUGH 142 )
45	X-RAY DIFFRACTION	45	CHAIN H AND (RESID 143 THROUGH 156 )
46	X-RAY DIFFRACTION	46	CHAIN H AND (RESID 157 THROUGH 170 )
47	X-RAY DIFFRACTION	47	CHAIN I AND (RESID 60 THROUGH 67 )
48	X-RAY DIFFRACTION	48	CHAIN I AND (RESID 68 THROUGH 89 )
49	X-RAY DIFFRACTION	49	CHAIN I AND (RESID 90 THROUGH 106 )
50	X-RAY DIFFRACTION	50	CHAIN I AND (RESID 107 THROUGH 142 )
51	X-RAY DIFFRACTION	51	CHAIN I AND (RESID 143 THROUGH 170 )

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