PDB-5j7d: Computationally Designed Thioredoxin dF106

ID or keywords:

Entry

Database: PDB / ID: 5j7d

Title

Computationally Designed Thioredoxin dF106

Components

Designed Thioredoxin dF106

Keywords

DE NOVO PROTEIN /

thioredoxin / computational design / rosetta /

oxidoreductase

Function / homology

Glutaredoxin /

Glutaredoxin / 3-Layer(aba) Sandwich / Alpha Beta / COPPER (II) ION

Function and homology information

Biological species

synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.4 Å

Authors

Horowitz, S. / Johansen, N. / Olsen, J.G. / Winther, J.R.

Funding support

Denmark, 1items

Citation

Journal: J.Mol.Biol. / Year: 2016
Title: Computational Redesign of Thioredoxin Is Hypersensitive toward Minor Conformational Changes in the Backbone Template.
Authors: Johansson, K.E. / Johansen, N.T. / Christensen, S. / Horowitz, S. / Bardwell, J.C. / Olsen, J.G. / Willemoes, M. / Lindorff-Larsen, K. / Ferkinghoff-Borg, J. / Hamelryck, T. / Winther, J.R.

History

Deposition	Apr 6, 2016	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Oct 5, 2016	Provider: repository / Type: Initial release
Revision 1.1	Oct 26, 2016	Group: Database references
Revision 1.2	Aug 16, 2017	Group: Data collection / Category: diffrn_source Item: _diffrn_source.pdbx_synchrotron_beamline / _diffrn_source.type
Revision 1.3	Sep 13, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Jan 10, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...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 ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_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 / _struct_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5j7d.cif.gz	346.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5j7d.ent.gz	289.9 KB	Display	PDB format
PDBx/mmJSON format	5j7d.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/j7/5j7d ftp://data.pdbj.org/pub/pdb/validation_reports/j7/5j7d	HTTPS FTP

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Related structure data

Related structure data	1fb0S 2pukS S: Starting model for refinement
Similar structure data	4x43-1 4tn8-d 2lrc-d 2l6c-d 5ykw-d 2peh-2 5nyl-2 6g61-d 3d21-2 3tco-2 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 - HomologyF&H Search

Related structure data

1fb0S

2pukS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: Designed Thioredoxin dF106

B: Designed Thioredoxin dF106

C: Designed Thioredoxin dF106

D: Designed Thioredoxin dF106

E: Designed Thioredoxin dF106

F: Designed Thioredoxin dF106

G: Designed Thioredoxin dF106

H: Designed Thioredoxin dF106

hetero molecules

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

1

A: Designed Thioredoxin dF106

hetero molecules

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

2

B: Designed Thioredoxin dF106

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

3

C: Designed Thioredoxin dF106

hetero molecules

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

4

D: Designed Thioredoxin dF106

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

5

E: Designed Thioredoxin dF106

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

6

F: Designed Thioredoxin dF106

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

7

G: Designed Thioredoxin dF106

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

8

H: Designed Thioredoxin dF106

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

Unit cell

Length a, b, c (Å)	58.070, 67.950, 229.451
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Designed Thioredoxin dF106 Mass: 13060.109 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli)
#2: Chemical	ChemComp-CU / COPPER (II) ION / Copper Mass: 63.546 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cu
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 167 / 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: 2.17 Å³/Da / Density % sol: 43.22 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: 100-150mM lithium citrate, 100mM imidazole pH 7.0, 1mM (NH4)2SO4, 10%PEG4000, and 5mM CuCl2

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-3 / Wavelength: 0.9677 Å
Detector	Type: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Jul 20, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9677 Å / Relative weight: 1
Reflection	Resolution: 2.4→41.2 Å / Num. obs: 36480 / % possible obs: 100 % / Redundancy: 2 % / CC_1/2: 0.995 / R_merge(I) obs: 0.04211 / Net I/σ(I): 11.47
Reflection shell	Resolution: 2.4→2.486 Å / Redundancy: 2 % / R_merge(I) obs: 0.2978 / Mean I/σ(I) obs: 2.68 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155: ???)	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1FB0 and 2PUK

1fb0

2puk

Resolution: 2.4→41.2 Å / SU ML: 0.37 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 28.5

	R_factor	Num. reflection	% reflection
R_free	0.2734	1824	5 %
R_work	0.2007	-	-
obs	0.2043	36471	99.96 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.4→41.2 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6532	0	3	167	6702

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	6656
X-RAY DIFFRACTION	f_angle_d	0.999	8999
X-RAY DIFFRACTION	f_dihedral_angle_d	11.786	4054
X-RAY DIFFRACTION	f_chiral_restr	0.052	1069
X-RAY DIFFRACTION	f_plane_restr	0.004	1122

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.4-2.4649	0.3799	156	0.2978	2595	X-RAY DIFFRACTION	100
2.4649-2.5374	0.3352	143	0.2737	2615	X-RAY DIFFRACTION	100
2.5374-2.6193	0.3459	126	0.2446	2639	X-RAY DIFFRACTION	100
2.6193-2.7129	0.319	135	0.2425	2637	X-RAY DIFFRACTION	100
2.7129-2.8215	0.3009	138	0.2317	2599	X-RAY DIFFRACTION	100
2.8215-2.9499	0.3196	148	0.2371	2637	X-RAY DIFFRACTION	100
2.9499-3.1053	0.366	143	0.2358	2648	X-RAY DIFFRACTION	100
3.1053-3.2998	0.2835	132	0.2074	2653	X-RAY DIFFRACTION	100
3.2998-3.5545	0.2655	131	0.1946	2660	X-RAY DIFFRACTION	100
3.5545-3.9119	0.2787	133	0.1875	2679	X-RAY DIFFRACTION	100
3.9119-4.4774	0.2521	149	0.1612	2710	X-RAY DIFFRACTION	100
4.4774-5.6388	0.216	124	0.1668	2728	X-RAY DIFFRACTION	100
5.6388-41.2	0.236	166	0.1964	2847	X-RAY DIFFRACTION	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	4.9874	2.31	-3.4591	2.7584	-2.8403	3.3946	0.1501	-0.8726	0.7537	-0.104	-1.0371	-0.2652	-0.534	-0.4965	0.2508	0.4343	0.0241	-0.0425	0.4283	-0.0914	0.4234	41.9037	72.1257	93.999
2	5.3471	-0.6855	0.129	3.7286	2.9282	4.6119	0.2068	0.9789	0.6852	-0.344	0.1023	0.1124	-0.1626	-1.2672	-0.2478	0.3847	0.1316	-0.0009	0.5413	0.0411	0.3809	39.8856	68.2694	84.7195
3	6.268	0.1845	-1.4694	6.9639	-0.1395	5.5588	-0.1405	-0.5066	0.1455	0.0709	0.4975	0.3192	-0.8192	0.0102	-0.4942	0.4739	0.0775	0.0224	0.3787	-0.0233	0.4792	32.4674	68.8306	96.457
4	8.109	1.8643	-3.7357	7.6971	3.1324	5.4111	0.9072	-2.3813	0.2791	0.7719	-1.0702	-0.0752	-0.0669	-0.2098	0.0446	0.5143	-0.1553	-0.0371	0.7671	-0.0131	0.3328	30.4329	66.8047	106.9607
5	5.3671	0.9004	-1.6295	2.0717	-2.2756	5.862	-0.0376	-1.132	-0.2185	-0.3065	0.0705	-0.671	0.1139	1.4166	0.1007	0.4278	0.0992	0.0366	0.351	0.0376	0.4466	36.8497	63.764	98.1053
6	3.3026	1.3515	1.8264	3.5064	-2.7948	5.3029	0.2366	-0.4049	1.5054	1.8286	-0.1867	0.334	-2.679	0.8881	-0.0024	1.1363	0.0717	-0.0745	0.5874	0.0264	0.8555	33.4052	78.597	89.9522
7	3.2895	0.507	-0.3631	1.6865	-0.0083	3.3726	0.1931	0.3296	0.9959	-0.2884	-0.0402	0.1888	-0.4	-1.507	-0.127	0.372	0.2106	0.0018	0.5695	0.0157	0.5924	26.2908	67.5864	92.3146
8	7.0193	-0.3729	4.7276	5.2409	5.3162	9.2828	0.12	-1.8018	-1.1306	0.3352	-1.243	0.8293	0.0831	-1.8468	0.826	0.4173	-0.0965	-0.0197	0.5536	0.1355	0.62	25.9929	56.8452	98.6927
9	7.4355	5.5631	-0.2746	4.4647	1.1319	5.3556	-0.0946	0.3628	0.627	0.2287	0.0422	0.8203	-1.5202	-0.4336	0.0492	0.4214	0.0622	0.0259	0.8113	0.0631	0.7429	35.7421	70.1093	76.3634
10	2.7976	1.6592	4.3126	4.7528	0.0499	8.4976	-0.5178	0.6644	0.0649	-0.3067	0.2235	-0.0285	-0.5001	0.2901	0.1266	0.3853	-0.0357	0.0141	0.4313	0.0248	0.3596	40.738	63.6892	73.3799
11	5.8861	0.8827	0.6629	8.9341	0.5934	2.1694	0.4571	-0.5385	0.9684	-0.9586	-1.7938	0.8008	0.2706	0.0643	0.9244	1.2604	0.6971	-0.3222	1.5734	-0.1385	1.1613	23.4892	71.6092	61.3494
12	6.0048	-0.7424	1.5285	7.1558	-3.8446	8.6876	-0.636	-0.3484	0.0489	0.2275	1.5078	1.514	-0.8409	-2.3367	-0.8104	0.4915	-0.015	0.0118	1.4481	0.1129	0.7053	23.0954	60.2828	69.5597
13	7.6757	4.1444	-1.789	2.7592	-2.7974	9.0726	-0.3753	-0.0578	-0.3089	0.2444	0.4334	0.0226	-0.6469	-1.4109	-0.0073	0.4074	0.0003	-0.0113	0.6593	-0.0009	0.3231	32.0603	60.3036	74.2833
14	4.3235	1.0263	-3.9326	8.0851	1.2079	4.2287	-0.3916	0.725	0.6442	-1.1936	-0.0293	0.1141	-1.2186	-0.158	0.4342	0.8058	-0.1494	-0.1588	0.7194	0.0692	0.4667	39.6238	72.8034	65.8635
15	7.541	-0.6617	1.0599	6.3601	-0.3259	7.1244	-0.1931	0.8058	0.068	-0.8757	0.4116	0.0452	-0.1757	-0.2005	-0.1213	0.4092	-0.0638	-0.0239	0.5685	0.0084	0.3144	37.7288	62.5314	63.7202
16	4.2823	0.745	0.3648	4.1163	-1.273	4.709	-0.2987	1.1038	-0.6163	-0.3797	0.3665	0.3444	0.8455	-1.098	-0.1718	0.5583	-0.159	-0.0229	0.6885	-0.0252	0.3546	33.2479	53.9928	64.0943
17	8.1975	-2.7508	-2.5024	5.7421	1.2745	4.0018	-0.1795	0.4236	-0.5387	0.4241	-0.391	0.4311	0.1996	-0.0713	0.6633	0.3585	-0.0251	0.0032	0.5017	0.049	0.3535	37.1395	26.9775	96.456
18	9.6935	1.7279	-0.9473	6.1148	-0.9868	6.3784	-0.3432	-0.0802	-0.0798	-0.065	-0.0555	0.4603	-0.7344	-1.5973	0.2543	0.4563	0.127	-0.0893	0.5928	-0.1577	0.3732	23.8998	35.0891	104.6176
19	5.2809	-0.97	-1.1517	2.8223	-0.998	7.3643	-0.5879	-0.2865	-0.0993	0.1823	0.1283	0.0575	0.264	-0.3738	0.4402	0.4499	0.0484	-0.0295	0.4197	-0.0633	0.3247	32.528	32.118	105.9349
20	5.9064	5.8995	0.4308	6.7756	-1.6985	5.1486	0.1449	-0.6914	1.7707	-0.4505	-0.6887	1.2447	-1.7869	-1.1335	-0.2037	1.356	0.2163	-0.4038	0.2943	-0.0757	0.6578	31.0238	46.1505	105.9318
21	3.87	-1.3109	1.8154	9.1071	-1.0865	6.9073	-0.6209	2.0868	2.1908	-0.1861	0.0875	-1.1935	-0.0888	1.9842	0.5748	0.4134	-0.0389	-0.1945	0.702	0.0897	0.6735	59.5602	68.9492	88.5025
22	8.1767	0.2523	0.0108	7.7453	-5.2581	7.2536	-0.1671	-0.4695	0.2085	0.436	-0.4664	-0.472	-0.4025	-0.6632	0.7908	0.4078	0.0332	-0.0316	0.4379	-0.0486	0.3526	49.3705	67.8097	90.118
23	7.6709	0.4223	1.4273	4.6138	-0.2875	5.1771	0.1543	0.2497	0.0665	0.3009	0.2167	-0.1486	-0.2152	0.6576	-0.4653	0.311	0.0262	0.0549	0.2054	-0.0252	0.3277	60.6986	65.0347	98.5453
24	6.7242	6.8107	6.736	6.987	6.5466	6.7153	-0.6181	1.2493	-0.6518	-0.7582	0.8754	-0.6042	-0.0643	2.2629	-0.3706	0.4737	0.1696	0.0544	0.9398	-0.0156	0.4969	69.7272	60.3061	100.1445
25	2.9099	0.1007	1.368	2.2589	1.9584	5.0098	-0.0182	0.9775	-0.1725	-0.5257	-0.0807	-0.8738	0.167	0.6134	-0.0137	0.334	0.1515	0.0718	0.5819	0.0141	0.3849	60.7227	59.6781	93.6589
26	6.8669	-2.1347	-2.8941	3.8326	0.8427	6.6422	-0.015	-0.5389	1.4154	-0.2856	0.3466	-1.4601	0.3576	0.6669	-0.7843	0.6187	0.0015	-0.0185	0.3158	-0.1138	0.7845	56.4143	75.4919	97.8405
27	4.8432	-0.3916	1.8552	5.3886	-0.7202	5.4715	-0.4178	-0.6081	-0.0793	0.628	0.3983	0.5604	0.0815	0.3007	-0.0891	0.4706	0.1181	0.0692	0.4023	-0.066	0.3579	55.8549	64.615	104.3562
28	4.3612	3.8345	0.9576	7.0012	1.7723	6.9019	0.5759	-1.4487	-0.1538	0.6891	-0.9299	0.3545	0.9542	0.5487	-0.006	0.7297	0.1191	0.0956	0.493	0.0789	0.4439	58.5173	52.7854	104.3845
29	5.0722	-0.4109	0.8737	0.1313	-0.7298	5.1578	0.173	2.0051	-0.9804	-0.0905	-0.4004	-0.4187	0.7835	0.514	-0.413	0.7831	0.0811	-0.0668	0.7441	-0.2994	0.2803	36.0552	22.5585	78.0937
30	6.744	-0.5969	1.3607	6.283	2.4615	7.6568	0.4167	-0.2937	-0.0405	0.3878	-0.1461	0.8394	0.4353	0.037	-0.3884	0.3658	-0.0895	0.0374	0.3578	0.0559	0.3408	34.8119	26.6708	87.4241
31	6.3292	-2.9464	0.1408	4.2664	-0.6369	7.5203	-0.3298	0.5147	-0.312	-1.4024	0.2584	0.3946	-0.2942	-0.6634	0.1302	0.4403	-0.1023	-0.067	0.47	0.0618	0.3682	27.6955	28.2564	75.0716
32	8.5442	2.2559	4.079	3.1586	2.5121	8.4108	-0.2496	1.5813	-0.7741	-0.5474	0.011	-0.3405	0.1608	-0.749	0.3905	0.5006	-0.0267	-0.0015	0.8735	-0.0479	0.3827	27.1176	30.9687	64.9621
33	5.8662	2.2033	-0.5143	9.2027	-1.1213	2.8413	-0.1043	0.5435	-0.4852	-1.0377	0.4161	0.4473	0.6891	0.0101	-0.15	0.3805	0.0267	-0.1224	0.4002	0.0215	0.4072	29.6508	25.9982	78.0682
34	4.2014	0.2296	0.0355	4.2751	1.0997	6.3841	0.2011	-0.2065	-0.0844	0.2344	-0.145	0.8292	0.0945	-1.2538	-0.2001	0.3376	-0.0051	-0.0105	0.6031	0.0649	0.4149	22.002	31.2073	79.0359
35	8.4934	-0.304	-1.8083	6.9353	1.8729	2.3832	0.8125	0.8194	0.5351	-0.6135	-0.4276	0.6089	-0.1566	-1.4625	-0.6941	0.4834	0.0883	-0.0617	0.4938	0.0959	0.5713	24.7388	41.5903	73.6777
36	8.1888	-4.9452	-3.8438	6.5034	4.8434	4.3286	0.1965	2.3574	1.2049	-1.606	-0.5847	-0.2714	-0.3015	-1.0877	0.2223	0.4664	0.0025	-0.1074	1.197	0.2022	0.4843	53.2662	66.7676	70.6175
37	5.9055	-2.1805	0.5034	6.5279	-0.1755	2.1063	-0.0793	0.5447	0.2001	-0.6778	0.4972	-0.8638	0.1113	0.7749	-0.2665	0.4498	-0.0567	0.0132	0.4067	-0.0017	0.3107	54.8208	65.7724	80.7638
38	5.9036	1.3865	0.8015	8.6313	-1.6413	8.0676	-0.3015	0.9649	0.4623	-0.4866	0.0444	-0.3292	0.1729	0.1052	0.1462	0.3885	-0.0264	-0.0146	0.573	0.066	0.4364	61.7583	60.8571	67.7158
39	4.2422	-2.4106	-2.4091	4.7396	-0.7805	3.2587	0.2265	2.5509	0.0371	-1.8983	-0.2009	0.076	-0.4967	0.3135	0.2428	0.8979	0.0734	0.0549	1.108	-0.0286	0.4797	59.7331	53.7131	61.3903
40	3.8537	0.8067	0.5218	2.1964	-0.7223	2.4292	-0.0559	-0.0017	0.3888	-0.3034	0.0966	-0.1088	0.1236	-0.6094	-0.0721	0.3514	-0.0149	-0.0448	0.7403	0.0181	0.4325	55.5501	56.3856	69.7768
41	1.7017	0.8966	-0.9596	3.1991	-0.7209	3.8929	-0.165	0.6627	1.1669	-1.1415	0.3319	-0.4954	-0.9059	0.0285	-0.5868	-0.1831	-0.4098	0.4662	0.5668	0.3231	1.4615	63.4008	71.8535	71.7492
42	2.6659	1.3578	-1.383	0.9184	-1.1007	1.3508	-0.2775	0.7134	0.2398	-0.4468	-0.1528	-0.8648	-0.9184	1.5401	-0.0942	0.499	-0.1882	0.0881	1.3916	0.4036	1.1433	69.4683	65.7465	71.0263
43	6.0615	0.9428	-4.242	3.0323	-0.9155	3.1798	-0.4573	-0.2265	-0.4331	0.1528	-0.2185	-0.5209	-0.2387	0.3732	0.6428	0.3673	0.0293	0.0284	0.581	0.0772	0.3608	62.8559	57.0604	77.1765
44	2.6992	-0.1716	-1.2165	6.7193	-1.5119	1.0531	0.1052	1.026	-0.3287	-0.1162	0.0807	-0.9525	-0.289	1.0655	-0.08	0.4082	-0.1095	0.057	1.0088	-0.0329	0.7324	68.7348	56.5072	73.2269
45	9.1688	-0.1788	5.0215	9.7469	4.3169	4.9391	0.6658	1.0183	-0.238	0.5455	0.4095	-0.7689	1.6115	1.5824	-1.1692	0.5378	0.086	-0.0751	0.5713	-0.0847	0.8305	64.2731	47.2264	71.6653
46	6.437	3.503	-4.4064	5.2739	-0.9839	3.656	0.0495	0.1873	-0.4437	-0.1946	-0.9207	-0.5481	1.1817	0.2216	0.9347	0.5888	0.2373	0.0316	0.7733	0.0383	0.4837	53.6908	21.0324	84.241
47	7.4652	-4.4091	-1.4892	5.9215	-0.7757	8.6477	-0.5144	0.177	-0.1856	-0.7307	0.5389	0.2446	0.5552	-0.7249	0.161	0.3789	-0.0149	-0.0283	0.3835	-0.0941	0.3107	44.2672	24.64	82.223
48	6.5593	1.5952	0.1258	4.5519	1.0251	8.8527	-0.1195	0.3419	-0.8145	-0.313	-0.1891	-0.6444	0.1943	-0.2559	-0.0286	0.3674	-0.0054	0.146	0.4988	0.0347	0.6631	54.4635	26.3249	75.7772
49	7.5697	4.4477	-1.6079	3.3727	-3.182	8.1055	-0.6125	0.26	-0.3036	-0.1111	-0.7199	-0.1943	0.4606	0.7671	0.8812	0.4261	-0.0955	-0.003	0.671	0.0453	0.4131	56.4005	29.3324	79.193
50	5.3182	1.7251	5.7959	7.2676	0.5099	7.0451	0.6971	0.0947	-0.236	0.6484	0.2908	1.3301	-0.6877	-1.0383	-0.988	1.243	0.1728	0.4164	1.0649	-0.2041	1.6648	55.4129	12.5341	78.1575
51	4.8572	-0.6402	-0.6648	0.4219	-0.2072	1.785	-1.1462	0.3361	-0.9703	0.3538	0.9983	-0.0199	1.2232	0.3341	0.1202	0.7974	-0.0336	0.2077	0.5411	-0.1593	0.5677	50.1299	20.4965	71.1482
52	2.0378	-5.094	-9.9121	6.1021	5.0329	9.1276	-1.1123	2.1096	-1.3701	-1.624	-0.5184	1.0052	0.0201	-0.7414	0.7248	0.5759	-0.0826	0.1804	0.8743	0.0842	0.4284	50.9849	28.3604	67.7982
53	7.7362	0.4341	1.7572	3.8515	2.3912	5.6967	0.0961	-0.1762	-0.2183	-0.0812	-0.3271	-0.3314	0.3836	-0.1169	0.2398	0.333	0.0176	0.0035	0.2846	0.0587	0.3856	52.9873	26.4501	99.0002
54	8.0406	4.1578	1.4027	5.5689	-1.3131	7.2784	-0.1266	-2.203	0.0698	1.3853	-0.3754	0.3249	0.0768	0.472	0.1666	0.6543	0.204	0.0923	0.9929	-0.1263	0.3984	59.3561	33.2592	112.3926
55	7.8372	0.1271	-1.4749	2.2023	0.3723	4.3382	0.056	-0.5051	0.047	0.0739	-0.0022	-0.2951	-0.0504	0.2598	-0.0649	0.289	0.0184	-0.0475	0.2965	-0.0129	0.4045	60.4901	30.2772	100.3236

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 6 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 7 through 16 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 17 through 30 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 31 through 46 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 47 through 57 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 58 through 67 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 68 through 93 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 94 through 106 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 1 through 6 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 7 through 26 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 27 through 33 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 34 through 46 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 47 through 57 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 58 through 68 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 69 through 82 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 83 through 106 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 1 through 16 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 17 through 46 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 47 through 93 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 94 through 106 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 1 through 6 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 7 through 16 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 17 through 30 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 31 through 46 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 47 through 57 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 58 through 68 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 69 through 93 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 94 through 106 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 1 through 6 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 7 through 16 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 17 through 30 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 31 through 46 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 47 through 68 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 69 through 93 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 94 through 106 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 1 through 6 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 7 through 16 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 17 through 32 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 33 through 46 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 47 through 57 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 58 through 67 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 68 through 74 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 75 through 82 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 83 through 93 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 94 through 106 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 1 through 6 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 7 through 16 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 17 through 28 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 49 through 56 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 57 through 61 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 62 through 80 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 81 through 92 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 1 through 30 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 31 through 46 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 47 through 105 )

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