PDB-5chw: Structure of ISG15 in space group P212121

ID or keywords:

Entry

Database: PDB / ID: 5chw

Title

Structure of ISG15 in space group P212121

Components

Ubiquitin-like protein ISG15

Keywords

SIGNALING PROTEIN / ubiquitin-like protein / interferon induced

Function / homology

Function and homology information

positive regulation of protein oligomerization / Termination of translesion DNA synthesis / ISG15 antiviral mechanism / ISG15-protein conjugation / PKR-mediated signaling / regulation of type II interferon production / protein localization to mitochondrion / response to type I interferon / negative regulation of type I interferon-mediated signaling pathway / negative regulation of viral genome replication ...
Similarity search - Function

Biological species

Mus musculus (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Fritz, G. / Basters, A.

Citation

Journal: To Be Published
Title: Structure of ISG15 in space group P212121
Authors: Fritz, G. / Basters, A.

History

Deposition	Jul 10, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Sep 28, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jan 10, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5chw.cif.gz	615.6 KB	Display	PDBx/mmCIF format
PDB format	pdb5chw.ent.gz	517.1 KB	Display	PDB format
PDBx/mmJSON format	5chw.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5chw_validation.pdf.gz	539 KB	Display	wwPDB validaton report
Full document	5chw_full_validation.pdf.gz	579.2 KB	Display
Data in XML	5chw_validation.xml.gz	58.3 KB	Display
Data in CIF	5chw_validation.cif.gz	78.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ch/5chw ftp://data.pdbj.org/pub/pdb/validation_reports/ch/5chw	HTTPS FTP

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Related structure data

Related structure data	5chfS S: Starting model for refinement
Similar structure data	3eyi-d 2bw2-d 4tlq-d 2gxb-d 3ehr-1 3hks-2 1xo8-d 2j8i-d 1qbj-2 6mc4-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) 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

5chfS

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	#230 - Feb 2019 Initiation Factor eIF4E similarity (1)

Deposited unit

A: Ubiquitin-like protein ISG15

B: Ubiquitin-like protein ISG15

C: Ubiquitin-like protein ISG15

D: Ubiquitin-like protein ISG15

E: Ubiquitin-like protein ISG15

F: Ubiquitin-like protein ISG15

G: Ubiquitin-like protein ISG15

H: Ubiquitin-like protein ISG15

I: Ubiquitin-like protein ISG15

J: Ubiquitin-like protein ISG15

hetero molecules

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

1

A: Ubiquitin-like protein ISG15

hetero molecules

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

2

B: Ubiquitin-like protein ISG15

hetero molecules

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

3

C: Ubiquitin-like protein ISG15

hetero molecules

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

4

D: Ubiquitin-like protein ISG15

hetero molecules

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

5

E: Ubiquitin-like protein ISG15

hetero molecules

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

6

F: Ubiquitin-like protein ISG15

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

7

G: Ubiquitin-like protein ISG15

hetero molecules

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

8

H: Ubiquitin-like protein ISG15

hetero molecules

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

9

I: Ubiquitin-like protein ISG15

hetero molecules

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

10

J: Ubiquitin-like protein ISG15

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

Unit cell

Length a, b, c (Å)	102.850, 103.960, 192.800
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Ubiquitin-like protein ISG15 / Interferon-induced 15 kDa protein / Interferon-induced 17 kDa protein / IP17 / Ubiquitin cross- ...Interferon-induced 15 kDa protein / Interferon-induced 17 kDa protein / IP17 / Ubiquitin cross-reactive protein Mass: 17372.021 Da / Num. of mol.: 10 / Fragment: UNP residues 1-155 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Gene: Isg15, G1p2, Ucrp / Plasmid: pTXB1 / Details (production host): intein fusion / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q64339
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 13 Source method: isolated from a genetically manipulated source Formula: SO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 153 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.99 Å³/Da / Density % sol: 58.86 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6 / Details: 0.7 M (NH4)2SO4, 0.06 mM ZnSO4

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Aug 13, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.1→40 Å / Num. obs: 120936 / % possible obs: 99.71 % / Redundancy: 54 % / CC_1/2: 0.999 / R_merge(I) obs: 0.198 / Net I/σ(I): 15.1
Reflection shell	Resolution: 2.1→2.2 Å / Mean I/σ(I) obs: 1.37 / % possible all: 100

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5CHF

5chf

Resolution: 2.1→49.688 Å / SU ML: 0.3 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 32.77 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2419	5884	4.87 %
R_work	0.1977	-	-
obs	0.1999	120705	99.77 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.1→49.688 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11813	0	119	153	12085

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.012	12096
X-RAY DIFFRACTION	f_angle_d	1.398	16329
X-RAY DIFFRACTION	f_dihedral_angle_d	13.495	4520
X-RAY DIFFRACTION	f_chiral_restr	0.065	1900
X-RAY DIFFRACTION	f_plane_restr	0.008	2061

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 (%)
2.1-2.1239	0.4202	199	0.4121	3749	X-RAY DIFFRACTION	99
2.1239-2.1489	0.4015	200	0.4081	3784	X-RAY DIFFRACTION	99
2.1489-2.1751	0.4668	190	0.388	3759	X-RAY DIFFRACTION	100
2.1751-2.2026	0.357	183	0.3557	3779	X-RAY DIFFRACTION	100
2.2026-2.2316	0.374	182	0.3288	3777	X-RAY DIFFRACTION	99
2.2316-2.2622	0.3293	199	0.3201	3790	X-RAY DIFFRACTION	99
2.2622-2.2945	0.3407	196	0.3121	3770	X-RAY DIFFRACTION	99
2.2945-2.3287	0.334	189	0.2987	3796	X-RAY DIFFRACTION	100
2.3287-2.3651	0.3466	189	0.2774	3810	X-RAY DIFFRACTION	100
2.3651-2.4039	0.3502	179	0.2668	3794	X-RAY DIFFRACTION	100
2.4039-2.4453	0.3088	203	0.2751	3799	X-RAY DIFFRACTION	100
2.4453-2.4898	0.3003	197	0.2649	3787	X-RAY DIFFRACTION	100
2.4898-2.5377	0.2904	225	0.2428	3771	X-RAY DIFFRACTION	100
2.5377-2.5895	0.2929	215	0.2364	3774	X-RAY DIFFRACTION	100
2.5895-2.6458	0.2732	200	0.2342	3805	X-RAY DIFFRACTION	100
2.6458-2.7073	0.304	190	0.2332	3830	X-RAY DIFFRACTION	100
2.7073-2.775	0.3446	184	0.2404	3796	X-RAY DIFFRACTION	100
2.775-2.8501	0.2855	216	0.2294	3801	X-RAY DIFFRACTION	100
2.8501-2.9339	0.3039	178	0.2465	3852	X-RAY DIFFRACTION	100
2.9339-3.0286	0.3131	187	0.2387	3837	X-RAY DIFFRACTION	100
3.0286-3.1368	0.2906	171	0.2235	3839	X-RAY DIFFRACTION	100
3.1368-3.2624	0.2711	217	0.2203	3826	X-RAY DIFFRACTION	100
3.2624-3.4108	0.2475	190	0.2048	3850	X-RAY DIFFRACTION	100
3.4108-3.5906	0.2573	213	0.2003	3829	X-RAY DIFFRACTION	100
3.5906-3.8155	0.2572	176	0.1886	3885	X-RAY DIFFRACTION	100
3.8155-4.11	0.1914	215	0.1589	3861	X-RAY DIFFRACTION	100
4.11-4.5233	0.1666	159	0.1356	3919	X-RAY DIFFRACTION	100
4.5233-5.1773	0.1804	183	0.1411	3935	X-RAY DIFFRACTION	100
5.1773-6.5205	0.2224	254	0.1774	3896	X-RAY DIFFRACTION	100
6.5205-49.7018	0.1948	205	0.1697	4121	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	5.2129	-0.5746	2.1327	3.2328	0.5852	2.1991	0.2483	-0.9124	0.5412	0.1742	0.603	0.1396	-0.5463	-0.3535	-0.8448	0.5206	0.0304	-0.0229	0.7413	-0.1449	1.2044	-45.3781	-12.8102	9.9084
2	7.8707	0.2897	-0.0271	7.4631	2.0998	6.9073	-0.1333	-1.1761	-0.382	0.7988	-0.245	0.1889	0.092	-0.1461	0.3879	0.5078	0.0068	-0.0083	0.5542	-0.0553	0.8893	-36.8674	-14.868	12.5641
3	6.2481	1.2595	-0.2958	7.7473	-2.1974	4.8062	-0.2274	-0.1077	1.0265	0.4782	-0.0348	1.0093	-0.8255	-0.7928	0.2234	0.6587	0.108	-0.137	0.5888	-0.174	1.0969	-38.8318	-5.6897	8.0313
4	2.5118	-1.4788	1.8377	8.6644	-1.3589	2.687	-0.394	0.2726	0.6929	0.3555	-0.2224	-0.96	-0.545	0.4536	0.136	0.5247	-0.0329	0.0187	0.4717	0.0462	0.631	-9.2265	-1.5818	13.4248
5	7.8444	1.9886	0.5176	5.4021	-1.9979	1.7679	-0.103	0.578	-0.1708	-0.2812	-0.0067	-0.0085	-0.1414	0.063	0.077	0.4493	0.0313	0.0078	0.3466	-0.0273	0.5348	-12.6077	-4.597	3.9249
6	3.6975	3.7126	-5.7522	3.6879	-5.8507	9.5179	-0.3857	-0.3441	-0.8683	-0.4355	-0.3361	-1.1451	0.466	0.7688	0.9126	0.5918	0.0483	0.0176	0.4577	-0.0317	0.8683	-2.7826	-9.7777	6.1417
7	3.5185	0.3179	0.6782	7.3475	0.7287	3.7318	-0.1907	-0.2072	-0.2176	0.4264	-0.1655	-0.0896	0.3171	-0.0822	0.2532	0.4658	-0.0066	-0.0151	0.4129	0.0292	0.6798	-17.6377	-11.9256	10.6669
8	3.8235	-2.1769	-4.2387	4.4477	1.2927	5.2525	-0.8095	-0.0559	-1.9446	-0.0192	0.2482	0.2881	-0.2821	0.4981	0.5142	0.516	-0.0057	-0.0811	0.5544	0.0007	0.8762	-0.6827	-11.1394	11.9791
9	9.3611	2.2961	5.4747	6.5229	3.4927	4.0761	-0.2456	1.026	-0.1603	-1.5742	0.1103	-0.3403	-1.3045	0.7565	-0.0123	0.9682	0.1357	0.1811	0.5708	0.031	0.7909	-4.0351	7.7612	-7.1767
10	7.1348	-1.036	-2.202	6.4839	-3.4869	8.2407	0.2313	0.4915	0.7918	-1.1223	-0.2359	-0.018	-0.5205	0.1904	0.0939	0.6938	0.0369	-0.0703	0.4357	0.0039	0.649	-11.246	11.9458	-3.1457
11	7.8793	0.2579	-2.8128	6.4461	-0.0562	5.1768	-0.0777	0.4335	0.5726	-1.1186	-0.1635	-0.6802	-0.2346	0.1863	-0.0473	0.6844	-0.009	0.0248	0.3655	0.1098	0.6902	-6.1408	14.6381	-2.3421
12	4.6487	2.3675	-3.9986	2.4372	-1.0692	7.4481	0.2432	0.5572	0.1368	-0.0661	-0.004	1.3637	-0.338	-0.8189	-0.2014	0.5848	0.092	-0.1154	0.4605	-0.0506	0.8307	-31.5266	18.6352	9.5103
13	7.9602	-2.2905	-0.9806	1.8938	-2.7966	8.3454	0.3358	-0.1514	0.0483	0.6486	0.2217	1.8263	-0.7906	-0.9689	-0.1893	0.6675	0.0873	-0.0318	0.5258	-0.1655	1.3177	-33.9388	19.6334	12.8948
14	8.5924	-0.1916	-4.67	9.5343	1.581	6.4927	-0.1559	-0.7452	0.2836	0.8653	-0.1805	0.683	0.2442	0.0379	0.242	0.5519	0.0013	-0.0074	0.4612	-0.0918	0.5699	-27.0887	13.6784	18.3318
15	9.1536	0.6007	0.5699	2.1968	0.4173	1.9171	0.5299	-1.2144	-0.9299	1.4769	0.2	1.4424	-0.0592	-1.7501	0.3348	0.8169	0.022	0.2479	0.6256	0.0062	1.2811	-36.3997	10.5788	20.9576
16	2.2339	0.237	2.5256	3.7299	-0.4585	4.3873	-0.0042	-0.3002	-1.0786	-0.095	0.1804	0.9788	0.0294	-0.2987	0.006	0.649	0.022	-0.0513	0.526	-0.0991	0.731	-28.8273	5.1424	10.4172
17	7.6233	0.1316	-1.394	5.8461	0.5585	2.6701	-0.2072	-0.1176	0.2714	-0.2387	-0.127	1.2027	0.1084	-0.2931	0.0937	0.5216	-0.0064	-0.1218	0.4629	-0.1073	0.8117	-31.6032	11.479	9.0427
18	2.1367	-0.7866	-3.4488	6.6483	0.078	5.6036	0.3213	-1.4746	-0.2856	0.6085	-0.0668	0.0493	0.0862	0.3893	-0.1396	0.774	-0.1416	-0.1125	0.8279	0.0129	0.754	-26.441	28.9982	29.9055
19	3.4178	0.7107	-1.9828	3.1987	-1.6512	7.5637	0.4002	-0.6001	0.7522	0.4382	-0.2472	0.2022	-0.6119	0.146	-0.2487	0.4663	-0.0235	0.0152	0.4956	-0.1626	0.7675	-24.7789	34.3472	20.3073
20	6.9615	2.9283	-0.9487	7.5579	-2.9761	6.5475	-0.2525	0.3354	0.2033	-0.895	-0.1851	-1.104	-0.2658	0.1288	0.5107	0.781	0.1642	-0.0443	0.3948	0.0152	0.828	-20.2414	38.089	-1.6874
21	4.0425	0.5879	-0.7536	8.1751	-3.2896	4.6033	-0.063	0.4867	-0.2531	-1.8432	-0.0177	-0.1875	0.4044	-0.1632	0.0965	0.9439	0.1679	-0.0647	0.4676	-0.1	0.7133	-20.7704	30.9107	-3.209
22	9.2482	1.6564	-0.8549	3.9973	2.4096	1.8439	0.5009	1.4433	0.0569	-1.9482	-0.3788	-1.065	0.8765	1.1603	-0.1062	1.2897	0.3334	0.2258	0.6806	0.1551	0.9682	-13.8551	30.8982	-7.3772
23	8.8298	-1.1987	-0.0799	9.8561	1.3724	7.1212	-0.11	-0.4267	0.559	0.8781	0.4789	-0.8446	-0.1542	0.5718	-0.4383	0.5053	0.0613	-0.173	0.4131	-0.0136	0.7208	0.7179	-2.6601	31.0265
24	9.2378	-1.1337	4.0445	9.3986	-4.5389	7.4718	-0.2974	-0.174	0.3205	-0.2264	-0.0583	-0.2073	-0.0404	0.2992	0.3383	0.5319	0.0275	-0.1001	0.4325	0.0131	0.5009	0.3884	-10.5601	37.5302
25	9.4841	0.1807	-2.2067	1.3844	0.5418	9.3022	-0.0578	0.2939	0.9017	-0.067	0.218	0.4568	-0.3236	-0.8785	-0.0747	0.4593	0.0401	-0.148	0.4629	0.0855	0.6851	-9.3712	-4.9846	30.2141
26	3.7672	2.0815	-3.1492	8.8989	-6.1	5.105	0.0885	-0.39	0.3159	0.9023	0.9571	0.9442	-1.0348	-1.2171	-0.6246	0.686	0.0382	-0.125	0.6334	0.0461	0.794	-4.8808	-6.0579	43.8437
27	7.0865	1.3534	0.9251	0.8853	-2.1226	8.6344	0.3351	-0.0184	-2.5609	-0.412	0.788	1.3935	1.0795	-1.2392	-0.7449	0.6038	-0.1782	-0.1488	0.77	0.1785	1.3765	-10.3951	-32.6167	48.333
28	6.6256	0.3266	1.5194	8.2308	-4.7418	9.4071	-0.2367	-0.6917	-0.4193	0.5342	0.5102	1.0115	-0.1758	-0.7106	-0.3883	0.4654	0.1069	0.0631	0.6726	0.1441	0.6258	-8.7169	-23.7416	51.4342
29	4.7935	-0.5339	-0.2001	9.5756	-4.8602	2.7812	-0.1063	-1.5249	-1.7327	1.3112	-0.0498	0.0575	-0.388	-1.2621	-0.3303	0.6331	0.012	0.064	0.8878	0.3082	0.796	-5.8314	-28.6402	58.3447
30	7.3401	0.5518	0.8494	5.9838	-2.5843	7.3323	-0.1452	-0.4865	-1.2018	0.8166	0.1716	-0.1392	0.2016	-0.0909	-0.1495	0.608	0.0733	0.0276	0.6658	0.1979	0.8513	1.271	-30.8325	53.2649
31	9.3957	-2.7752	0.3107	2.6717	-2.1338	3.7466	0.2376	-0.1278	-1.0508	0.2708	0.0741	0.9531	0.3789	-0.0236	-0.2581	0.5743	-0.0383	0.0384	0.5026	0.0429	0.8017	-1.3281	-32.6623	48.6942
32	4.3638	1.0354	1.7778	7.1736	-1.3438	4.4646	0.0858	0.2898	0.1561	-0.4648	-0.1306	0.4989	0.0834	-0.0253	0.0157	0.5313	0.0623	-0.067	0.3545	-0.0121	0.6482	-35.367	50.2324	-6.7865
33	3.0825	3.2524	4.0795	3.6922	6.2283	9.5069	0.2178	0.2494	0.0245	-0.2824	0.2554	-0.4178	0.0624	0.3686	-0.3849	0.5579	0.0534	0.0431	0.4285	0.0007	0.7681	-23.7697	56.2939	0.9168
34	8.4943	-3.2	-0.448	3.1307	2.282	2.315	0.0591	-0.913	0.358	1.0494	0.3317	-0.1726	-0.1043	0.2135	-0.2723	0.7281	-0.082	0.0361	0.4088	0.0497	0.6535	-18.7369	59.034	15.885
35	8.5475	2.0537	1.7727	2.0145	-0.5008	5.2681	0.3871	-0.7369	-0.1172	0.9993	-0.3579	-0.538	-0.1472	0.4894	-0.0688	0.7924	-0.1376	-0.0768	0.5486	0.0795	0.8064	-12.7041	53.2946	20.6407
36	2.4947	0.7465	-0.6051	5.3523	-2.1294	7.067	0.2843	-0.1868	-0.4106	0.2922	-0.0891	0.385	0.3968	-0.0832	-0.2741	0.5228	-0.0855	-0.0206	0.4545	0.0466	0.6817	-22.548	50.4041	15.5369
37	7.6777	-1.3295	1.6707	6.5795	-3.4813	1.9772	-0.4981	-1.6184	-0.1788	2.9146	-0.6091	-0.0792	-0.003	-1.2082	1.3506	1.6661	0.216	0.4011	1.738	0.2072	1.0701	-17.7083	-27.76	69.5539
38	8.7096	-5.9952	-0.188	4.3881	0.653	1.1809	-0.4494	-0.4504	0.7514	1.7149	-0.7157	-0.2374	-0.017	0.0162	0.6609	1.8424	0.6183	0.1208	2.1524	0.2956	1.0133	-19.0963	-18.4988	66.8833
39	1.4288	-0.4284	0.0759	1.4751	1.5906	2.3528	-0.5886	-1.7421	-0.4832	2.3208	1.2899	0.9189	-0.2399	-1.8566	0.3685	1.2416	0.427	0.6093	2.0426	0.7223	1.0017	-23.8166	-23.7796	63.6032
40	7.4942	-0.9347	2.0265	4.8688	-2.7696	6.7752	-0.3274	-0.3068	0.6667	-0.26	0.1949	0.0042	-0.084	-0.6959	0.1427	0.4091	-0.0699	-0.046	0.7793	0.0418	0.7994	-24.8728	-16.7298	37.04
41	7.2801	-2.595	-4.9568	8.4345	2.5209	4.091	-0.7204	-0.5696	-0.6182	0.5033	0.0784	-1.297	2.0386	0.2561	0.5635	0.5851	0.0041	-0.0476	0.4996	0.0396	0.943	1.3775	66.8742	14.3975
42	4.8284	0.7781	-3.219	4.336	-1.6461	2.9101	0.0296	-0.1261	-0.1676	0.4581	0.0651	-0.3773	-0.0394	0.0753	-0.2357	0.5714	-0.0264	-0.0546	0.4083	-0.007	0.9449	-1.2073	67.4201	12.5979
43	3.0763	2.318	-0.9856	6.0791	-0.1819	4.4899	0.1113	-0.1035	0.1369	0.1974	-0.1725	-0.6858	-0.1932	0.1217	0.0314	0.4838	-0.0079	-0.0092	0.3883	-0.0369	0.8081	-4.9088	73.3006	11.7011
44	9.5951	-5.2121	7.34	3.5825	-5.0799	7.603	0.1488	-0.3058	-0.5022	0.2362	0.3489	0.1907	0.1921	-0.294	-0.4944	0.5385	-0.0257	0.1194	0.3334	-0.0218	0.7174	-18.0102	77.6466	10.4385
45	8.1633	-2.1775	4.5279	7.6459	-5.5409	6.3814	-0.1224	0.0449	0.742	-0.8957	-0.2434	-0.5543	0.2242	-0.1699	0.3413	0.543	0.003	0.0987	0.3042	-0.0156	0.7161	-28.3697	80.1549	3.1692
46	4.9069	-4.7766	3.0614	4.6957	-2.3429	6.8177	-0.041	-0.4088	-0.4843	-0.0221	0.215	1.5809	0.1361	-0.5691	-0.1283	0.3955	-0.0279	0.0464	0.3725	-0.0072	0.8149	-36.2331	77.2099	4.1293
47	5.0979	-6.2664	-3.4251	8.2713	3.5702	5.4905	0.3344	0.3516	-0.145	-0.2491	-0.2693	1.1722	0.4168	-0.7282	-0.1856	0.6025	-0.0532	-0.0078	0.4209	-0.003	0.9913	-38.3438	72.5453	-1.7773
48	1.826	-1.3672	0.7685	9.3126	0.1163	6.4392	0.0982	-0.115	0.2468	-0.2711	0.0046	0.0932	0.0947	0.1098	-0.1714	0.4209	0.0541	0.0606	0.4105	-0.055	0.802	-23.5704	71.3385	2.7431
49	6.2339	6.6474	3.749	7.6645	5.9084	8.8996	-0.1855	-0.027	-1.6849	-0.5898	0.5182	-0.058	-0.6849	-0.2222	-0.1799	0.6547	0.0304	-0.1298	0.4092	0.0432	0.9112	-36.8573	72.1818	-7.594
50	2.5125	1.6656	-1.6368	4.9482	-4.77	4.6446	0.1658	-0.6745	-0.4521	-0.3588	0.5863	2.0843	1.8058	-0.6566	-0.912	1.2121	-0.0613	-0.0012	1.0721	0.145	1.621	-20.9004	8.1744	48.8183
51	7.8323	-1.7968	-0.3883	6.7707	1.4828	6.5437	0.1214	-0.0654	-1.0763	0.306	-0.0648	0.0456	0.7872	-0.0366	-0.1421	0.7874	-0.0312	0.0636	0.594	0.0209	0.9399	-16.0973	15.5539	50.0181
52	2.2238	-2.7444	0.8197	5.9469	-2.6092	1.905	-0.3166	1.0096	1.1965	-0.3476	0.2389	-0.9882	-0.4872	0.432	-0.0455	0.7189	-0.1213	-0.157	0.7405	0.1484	0.9637	-10.3801	43.8526	44.7609
53	7.2487	2.1315	-1.4279	2.3145	-0.6986	5.3958	-0.0335	-0.0757	0.7786	0.4716	-0.1387	0.0446	-0.6502	-0.2096	0.0305	0.6606	0.0741	-0.1291	0.5378	-0.0762	0.718	-13.0851	41.782	54.067
54	6.0473	0.4832	-0.1913	2.7602	-0.6298	5.6875	-0.356	0.2558	1.9677	-0.1161	0.4893	1.2195	-0.7999	-0.6033	0.0123	0.5872	0.0967	-0.0872	0.7581	-0.0007	1.2013	-21.8059	44.2996	50.363
55	5.3815	3.0074	0.7287	3.1615	-2.2659	5.5741	-0.6708	0.4093	0.3898	0.1177	0.4918	0.6268	-0.4621	-0.2921	0.0189	0.5695	0.0072	-0.1958	0.7022	-0.0214	0.8149	-17.6425	39.4475	46.0142
56	5.7683	0.2183	-1.1589	7.9132	1.3214	6.2747	0.6075	0.5627	-0.2772	-1.1674	-0.176	1.2742	-1.5615	-1.0477	-0.0204	0.9356	0.2191	-0.0477	1.3419	0.0795	1.1808	-42.3664	50.4119	38.6342
57	8.249	0.4233	-6.0357	3.798	-2.6191	5.5935	-0.0735	0.0203	1.3979	-0.2012	0.3272	-0.2255	-1.0471	-0.3999	-0.1318	0.7312	-0.1218	-0.0722	1.0852	0.0038	0.9279	-37.9205	44.2908	43.6528
58	6.8354	-0.9807	0.4908	2.2266	-0.9135	4.8854	-0.1952	0.4026	0.5318	0.1446	0.5943	-0.5052	-1.2345	0.4404	-0.2479	1.0195	-0.3019	0.2092	1.144	-0.1177	1.1318	-35.5161	45.8192	39.1696
59	2.4326	-0.3926	3.9479	6.8547	-1.0164	2.025	-0.7225	-0.5536	-0.7436	1.3905	0.4796	-0.1646	0.6127	-0.9825	0.4804	1.0347	0.1754	0.0879	1.1905	0.0574	0.8907	-30.6696	26.2579	62.4483
60	8.5205	0.2401	1.9324	2.3305	-1.6723	1.4003	-0.4691	-0.7823	-2.4917	0.515	0.4422	0.3409	0.7856	-0.7676	-0.1869	0.7474	-0.0368	0.3746	0.984	0.093	1.4138	-35.4324	19.2441	56.5824
61	2.9618	-2.1089	0.0591	2.0028	-0.8384	5.4753	-0.8351	-0.873	-0.6787	0.455	0.5324	0.8341	0.1624	-0.9844	0.2288	0.7744	0.0039	0.3481	1.1242	-0.103	1.0941	-40.4214	28.3228	57.977
62	9.1962	6.4699	5.0208	4.4949	3.344	7.1441	0.2636	-1.9678	0.2253	1.7283	-1.8052	-0.4327	-0.6367	-1.3943	0.7504	1.3199	0.1821	0.0142	1.4984	0.2206	0.8587	-64.0103	21.9886	73.1044
63	8.3994	2.7577	4.302	2.1329	1.4448	8.9896	0.9504	-0.2018	-0.2144	0.7667	-1.4735	-0.784	0.4552	-0.5225	0.6572	1.3069	0.4196	-0.1067	1.5334	-0.0677	0.9345	-64.0493	21.5941	69.8842
64	6.3993	-0.1522	2.497	6.1995	-2.1723	1.8347	-1.0198	-0.5999	-0.0362	1.3704	1.1426	-0.7668	0.7892	1.4064	-0.0495	0.8314	0.5225	-0.2502	1.6556	-0.4421	0.8566	-59.3461	24.8048	63.8105
65	6.926	0.7781	-0.4981	3.822	-2.2769	4.8102	-0.5491	-1.6145	-1.234	1.533	1.7616	-0.1906	1.3204	1.5747	-0.3254	1.6838	1.2563	-0.1508	2.6416	0.0294	0.9668	-56.4492	15.4375	72.5039
66	2.2468	-0.6847	-2.5646	7.4771	2.1052	3.0948	-0.5495	-0.0608	1.2853	0.9312	0.6604	-0.8684	-0.5168	1.2292	-0.1554	0.8384	0.2258	-0.427	1.3317	-0.2728	1.3345	-56.4812	32.9906	64.0389
67	7.5235	-0.9891	-1.6021	5.3618	-3.6544	6.7141	-0.1649	1.9509	-0.355	-0.8447	0.039	0.2277	0.3025	-0.3138	0.3362	0.5892	-0.1796	-0.0063	1.8422	-0.1574	0.9101	-53.3004	34.7052	40.911
68	6.9779	1.6083	-2.5558	8.0127	-4.4345	5.7366	-0.6759	2.9162	0.6368	-1.8075	-0.1413	0.6751	0.8865	-1.4758	-0.2212	0.4518	-0.1926	0.1477	3.1358	0.0208	1.3123	-59.1169	38.1399	32.4557
69	5.2284	-0.7781	-0.6882	4.3243	1.4546	4.1609	-0.4779	1.9791	-1.5218	-0.6219	0.0814	0.3116	0.2467	-0.3745	0.3567	0.6549	-0.2768	0.1337	1.7307	-0.3866	1.3267	-61.561	29.6489	45.5292
70	2.1418	-2.129	4.2486	3.8153	-5.2358	8.9903	-0.7557	2.2117	-0.7314	-0.3592	0.2861	-1.0703	0.8491	0.0518	0.4222	0.93	-0.4367	0.107	2.5379	-0.5369	1.0539	-58.0497	29.0463	34.6332

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 24 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 25 through 36 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 37 through 78 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 79 through 90 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 91 through 112 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 113 through 123 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 124 through 144 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 145 through 155 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 2 through 24 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 25 through 58 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 59 through 78 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 79 through 86 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 87 through 97 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 98 through 112 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 113 through 123 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 124 through 134 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 135 through 151 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 2 through 24 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 25 through 85 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 86 through 101 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 102 through 144 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 145 through 151 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 2 through 24 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 25 through 46 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 47 through 67 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 68 through 78 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 79 through 90 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 91 through 101 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 102 through 113 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 114 through 134 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 135 through 155 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 2 through 67 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 68 through 85 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 86 through 101 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 102 through 123 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 124 through 152 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 2 through 14 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 15 through 27 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 28 through 73 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 74 through 152 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 2 through 9 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 10 through 24 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 25 through 67 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 68 through 86 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 87 through 101 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 102 through 113 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 114 through 123 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 124 through 144 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 145 through 155 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 2 through 24 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 25 through 78 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 79 through 90 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 91 through 113 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 114 through 134 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 135 through 151 )
56	X-RAY DIFFRACTION	56	chain 'I' and (resid 2 through 24 )
57	X-RAY DIFFRACTION	57	chain 'I' and (resid 25 through 57 )
58	X-RAY DIFFRACTION	58	chain 'I' and (resid 58 through 78 )
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 79 through 90 )
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 91 through 123 )
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 124 through 150 )
62	X-RAY DIFFRACTION	62	chain 'J' and (resid 2 through 9 )
63	X-RAY DIFFRACTION	63	chain 'J' and (resid 10 through 24 )
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 25 through 56 )
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 57 through 67 )
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 68 through 79 )
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 80 through 112 )
68	X-RAY DIFFRACTION	68	chain 'J' and (resid 113 through 123 )
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 124 through 144 )
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 145 through 150 )

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