PDB-4nwp: Computationally Designed Two-Component Self-Assembling Tetrahedra...

ID or keywords:

Entry

Database: PDB / ID: 4nwp

Title

Computationally Designed Two-Component Self-Assembling Tetrahedral Cage, T33-21, Crystallized in Space Group R32

Components

Putative uncharacterized protein
Uncharacterized protein

Keywords

PROTEIN BINDING / two-component / self-assembling / tetrahedron / designed protein cage / computational design / computational biology / protein engineering / multimerization / nanomaterial / nanostructure

Function / homology

Function and homology information

5-carboxymethyl-2-hydroxymuconate delta-isomerase activity / catabolic process / transferase activity / ATP binding / metal ion binding
Similarity search - Function

Biological species

Pyrococcus horikoshii (archaea)

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.1 Å

Authors

McNamara, D.E. / King, N.P. / Bale, J.B. / Sheffler, W. / Baker, D. / Yeates, T.O.

Citation

Journal: Nature / Year: 2014
Title: Accurate design of co-assembling multi-component protein nanomaterials.
Authors: King, N.P. / Bale, J.B. / Sheffler, W. / McNamara, D.E. / Gonen, S. / Gonen, T. / Yeates, T.O. / Baker, D.

History

Deposition	Dec 6, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 28, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jun 11, 2014	Group: Database references
Revision 1.2	Sep 20, 2017	Group: Database references / Category: struct_ref_seq_dif / Item: _struct_ref_seq_dif.details
Revision 1.3	Sep 20, 2023	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 / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4nwp.cif.gz	416.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4nwp.ent.gz	343.8 KB	Display	PDB format
PDBx/mmJSON format	4nwp.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4nwp_validation.pdf.gz	506.8 KB	Display	wwPDB validaton report
Full document	4nwp_full_validation.pdf.gz	509.6 KB	Display
Data in XML	4nwp_validation.xml.gz	37.5 KB	Display
Data in CIF	4nwp_validation.cif.gz	51.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/nw/4nwp ftp://data.pdbj.org/pub/pdb/validation_reports/nw/4nwp	HTTPS FTP

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Related structure data

Related structure data	4nwnC 4nwoC 4nwqC 4nwrC 1wy1S 3e6qS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	4nwq-1 6c9i-d 9373 7436 3qwt-1 6hl9-1 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

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#165 - Sep 2013 Designed Protein Cages similarity (1) #135 - Mar 2011 Integrase similarity (1)

Deposited unit

A: Putative uncharacterized protein

B: Putative uncharacterized protein

C: Putative uncharacterized protein

D: Putative uncharacterized protein

E: Uncharacterized protein

F: Uncharacterized protein

G: Uncharacterized protein

H: Uncharacterized protein

hetero molecules

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

1

A: Putative uncharacterized protein

B: Putative uncharacterized protein

C: Putative uncharacterized protein

D: Putative uncharacterized protein

E: Uncharacterized protein

F: Uncharacterized protein

G: Uncharacterized protein

H: Uncharacterized protein

hetero molecules

A: Putative uncharacterized protein

B: Putative uncharacterized protein

C: Putative uncharacterized protein

D: Putative uncharacterized protein

E: Uncharacterized protein

F: Uncharacterized protein

G: Uncharacterized protein

H: Uncharacterized protein

hetero molecules

A: Putative uncharacterized protein

B: Putative uncharacterized protein

C: Putative uncharacterized protein

D: Putative uncharacterized protein

E: Uncharacterized protein

F: Uncharacterized protein

G: Uncharacterized protein

H: Uncharacterized protein

hetero molecules

defined by author&software
412 kDa, 24 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	113.350, 113.350, 634.880
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	155
Space group name H-M	H32

Components on special symmetry positions

ID	Model	Components
1	1	A-204- SO4
2	1	A-204- SO4
3	1	A-205- SO4
4	1	A-205- SO4
5	1	E-203- SO4
6	1	E-203- SO4
7	1	A-323- HOH

#1: Protein	Putative uncharacterized protein Mass: 19316.582 Da / Num. of mol.: 4 Mutation: K85A, E88L, G89K, S92L, E95M, E126L, A130L, L133T, K140A, L143A, V144A, N147L, R148A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pyrococcus horikoshii (archaea) / Strain: OT3 / Gene: PH0671 / Plasmid: pET29b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: O58404
#2: Protein	Uncharacterized protein Mass: 14346.274 Da / Num. of mol.: 4 / Mutation: A27K, A74I, Q78T, A79L, E82A, E86A, G90E, A112L Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Strain: PAO1 / Gene: PA1966 / Plasmid: pET29b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9I2D8
#3: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 28 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-NH4 / AMMONIUM ION Mass: 18.038 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: H₄N
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 225 / 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: 2.91 Å³/Da / Density % sol: 57.8 %
Crystal grow	Temperature: 298 K / pH: 5 Details: 100 mM citric acid pH 5.0, 800 mM (NH4)2 SO4, vapor diffusion, hanging drop, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 1.0393
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 8, 2013
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.0393 Å / Relative weight: 1
Reflection	Resolution: 2.1→93.782 Å / Num. obs: 92425 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 9.75 % / B_iso Wilson estimate: 37.66 Å² / R_merge(I) obs: 0.11 / Net I/σ(I): 14.99
Reflection shell	Resolution: 2.1→2.15 Å / Redundancy: 9.8 % / R_merge(I) obs: 1.248 / Mean I/σ(I) obs: 2.74 / % possible all: 100

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	3 Å	83.49 Å
Translation	3 Å	83.49 Å

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHASER	2.5.2	phasing
PHENIX	1.8.4_1496	refinement
PDB_EXTRACT	3.11	data extraction
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1WY1 AND 3E6Q

1wy1

3e6q

Resolution: 2.1→93.78 Å / Occupancy max: 1 / Occupancy min: 0.18 / SU ML: 0.31 / σ(F): 1.35 / Phase error: 22.36 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.218	9243	10 %
R_work	0.188	-	-
obs	0.191	92420	99.9 %
all	-	92486	-

Solvent computation

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

Displacement parameters

B_iso mean: 42.49 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→93.78 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7784	0	141	225	8150

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	8088
X-RAY DIFFRACTION	f_angle_d	0.667	10966
X-RAY DIFFRACTION	f_dihedral_angle_d	11.618	2930
X-RAY DIFFRACTION	f_chiral_restr	0.025	1321
X-RAY DIFFRACTION	f_plane_restr	0.003	1371

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 (%)
2.1-2.1238	0.4854	298	0.4097	2680	X-RAY DIFFRACTION	100
2.1238-2.1488	0.4378	307	0.402	2767	X-RAY DIFFRACTION	100
2.1488-2.175	0.4251	308	0.3689	2764	X-RAY DIFFRACTION	100
2.175-2.2026	0.3813	301	0.3374	2708	X-RAY DIFFRACTION	100
2.2026-2.2315	0.3305	307	0.2792	2766	X-RAY DIFFRACTION	100
2.2315-2.2621	0.2964	304	0.2475	2739	X-RAY DIFFRACTION	100
2.2621-2.2944	0.2715	301	0.2247	2708	X-RAY DIFFRACTION	100
2.2944-2.3287	0.2548	306	0.2117	2751	X-RAY DIFFRACTION	100
2.3287-2.3651	0.2461	308	0.2038	2772	X-RAY DIFFRACTION	100
2.3651-2.4039	0.2431	304	0.2036	2739	X-RAY DIFFRACTION	100
2.4039-2.4453	0.2236	304	0.2007	2728	X-RAY DIFFRACTION	100
2.4453-2.4898	0.2587	306	0.1948	2761	X-RAY DIFFRACTION	100
2.4898-2.5377	0.2397	308	0.202	2767	X-RAY DIFFRACTION	100
2.5377-2.5895	0.2319	305	0.1947	2744	X-RAY DIFFRACTION	100
2.5895-2.6458	0.2394	307	0.1919	2771	X-RAY DIFFRACTION	100
2.6458-2.7073	0.2288	306	0.2013	2753	X-RAY DIFFRACTION	100
2.7073-2.775	0.2465	306	0.2022	2750	X-RAY DIFFRACTION	100
2.775-2.8501	0.2439	306	0.2	2758	X-RAY DIFFRACTION	100
2.8501-2.9339	0.232	307	0.1989	2762	X-RAY DIFFRACTION	100
2.9339-3.0286	0.2639	308	0.2161	2767	X-RAY DIFFRACTION	100
3.0286-3.1369	0.2349	307	0.1957	2761	X-RAY DIFFRACTION	100
3.1369-3.2625	0.1989	309	0.1864	2789	X-RAY DIFFRACTION	100
3.2625-3.411	0.2397	310	0.1844	2787	X-RAY DIFFRACTION	100
3.411-3.5908	0.1666	308	0.1683	2773	X-RAY DIFFRACTION	100
3.5908-3.8158	0.1895	310	0.1619	2792	X-RAY DIFFRACTION	100
3.8158-4.1104	0.1658	312	0.1446	2804	X-RAY DIFFRACTION	100
4.1104-4.5241	0.1607	313	0.1369	2820	X-RAY DIFFRACTION	99
4.5241-5.1787	0.1727	315	0.1446	2828	X-RAY DIFFRACTION	100
5.1787-6.5244	0.2001	317	0.1919	2858	X-RAY DIFFRACTION	100
6.5244-93.8759	0.2086	335	0.1829	3010	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	5.735	-0.0167	-2.5066	4.3276	-0.8819	7.6882	-0.0345	0.1251	-0.1758	-0.0917	0.0365	0.1105	0.1895	0.0047	0.0128	0.1895	-0.0188	-0.0321	0.1817	-0.0344	0.202	4.4382	52.8488	8.887
2	2.0057	0.0913	-9.1601	8.8691	3.0974	2.0086	-0.6484	-0.0124	-0.1186	0.7912	-0.0821	-1.1804	2.1508	-0.1682	0.6818	0.5703	0.0071	-0.0512	0.4842	0.0688	0.4693	6.5722	42.4138	20.6319
3	3.5468	-3.1699	1.0449	2.4261	-4.7991	2.8485	0.0923	0.1455	0.3192	-0.5526	-0.5158	-0.7562	0.3065	0.5493	0.3838	0.4289	-0.0088	0.0207	0.4651	-0.0374	0.3229	20.6997	57.4712	5.0892
4	3.5152	0.231	-0.4187	5.057	-2.2172	3.1826	0.0995	0.1378	0.0599	-0.1033	-0.1263	-0.1635	-0.0978	0.3415	-0.0004	0.2209	0.0055	-0.0109	0.2458	-0.0445	0.2244	12.2649	60.2182	10.768
5	4.1553	1.9852	-0.9317	6.4009	-2.6344	5.0816	-0.1232	0.3361	-0.2297	-0.3753	0.1841	-0.1688	0.1936	0.097	-0.0486	0.1701	0.0301	0.0169	0.2475	-0.071	0.2829	0.4214	25.8446	46.0352
6	9.864	4.4245	-7.0878	2.4322	-4.8717	2.3029	-0.13	0.1279	-0.3602	-0.0324	-0.2047	0.3754	0.5379	-0.8394	0.2139	0.4201	-0.0878	-0.0252	0.4102	-0.1	0.5588	-15.954	19.9442	45.9956
7	2.8217	0.283	-0.4749	5.0149	-4.6055	8.9538	0.0521	-0.1047	-0.0339	0.0972	0.0614	0.5288	0.2287	-0.3252	-0.0995	0.2081	0.0057	0.0309	0.2075	-0.0694	0.3561	-8.6793	27.5716	54.2306
8	4.2476	-2.2268	1.4109	6.0145	-4.4561	8.0993	-0.008	-0.1178	-0.3824	0.2857	0.0409	0.4359	0.1584	-0.471	-0.0778	0.2528	-0.0887	0.0516	0.263	-0.0585	0.3243	-6.621	31.4234	69.0184
9	8.0868	-5.3859	7.0625	7.951	-5.8667	2.0019	0.1441	-1.1239	0.8751	0.6084	1.1926	0.245	-1.5216	-0.4739	-1.0371	0.4272	0.0205	0.1444	0.5557	-0.121	0.608	-16.2967	43.9864	70.254
10	2.6965	-6.9536	-6.8343	6.6231	6.0016	6.1672	-0.2237	-0.6672	-0.1493	0.7677	0.3808	-0.0712	0.3938	0.704	-0.1001	0.5491	-0.0147	-0.0145	0.4222	0.0041	0.3522	3.5215	33.1764	82.438
11	5.3586	-4.9504	1.1424	8.7659	0.4664	4.3052	-0.206	-0.2494	-0.0617	0.576	0.1526	-0.0389	0.1037	0.0444	0.0661	0.2368	-0.083	0.0462	0.2141	-0.0119	0.1734	2.1847	36.1088	71.8237
12	5.6967	-3.8942	1.4492	2.2163	-5.3842	5.8893	-0.0337	-0.3228	0.2611	0.4555	0.1336	0.2443	-0.2507	-0.1709	-0.061	0.187	0.0135	0.0034	0.2999	-0.0492	0.2123	11.0457	35.4534	63.6068
13	4.4409	2.6077	1.2262	2.264	1.088	5.4986	0.1368	-0.1027	-0.4632	0.555	-0.1053	-1.1116	0.4222	0.4879	-0.1029	0.2067	0.03	-0.0214	0.3351	-0.021	0.3318	20.4465	28.5569	63.8772
14	2.0595	-8.2911	-2.9111	2.0284	3.2678	8.5685	-0.3702	-0.082	1.494	0.5492	0.8237	-2.5757	-0.6638	0.1168	-0.3181	0.559	-0.0557	0.068	0.5002	-0.1057	0.7718	23.8284	46.0666	63.9741
15	2.3483	7.0097	5.7526	8.6887	6.3437	8.5806	-0.0519	0.0657	-0.9979	-0.0217	0.5224	-0.9728	0.3685	0.698	-0.5355	0.2156	0.0547	0.0507	0.3772	-0.0374	0.4978	27.5494	25.9708	52.08
16	3.4379	2.2498	-0.3718	8.3993	0.3258	1.6472	0.0398	0.1909	-0.3725	-0.5921	-0.0993	-0.0336	0.051	-0.0142	0.0629	0.1927	0.0547	-0.0096	0.2316	-0.0122	0.2066	13.9657	27.77	51.4063
17	8.9295	-4.3723	-7.5439	4.3662	3.3278	2.6241	0.2166	0.1623	-0.1494	0.3169	-0.0443	-0.0277	-0.0163	-0.2539	-0.1587	0.3104	-0.056	-0.0558	0.3635	-0.0419	0.1462	-4.9619	53.3916	97.5495
18	8.3232	-2.583	-2.1416	2.3556	7.4047	7.4146	0.2205	-0.3719	-0.2516	0.0505	0.0042	-0.4042	0.6094	-0.057	-0.1387	0.513	-0.0009	0.0196	0.2543	0.0396	0.3052	3.1864	45.8958	93.3386
19	8.4302	-4.6001	-2.5444	6.1587	1.7507	6.0781	-0.341	0.3437	-0.1258	0.0444	-0.0626	-0.0611	0.219	0.3199	0.4107	0.277	-0.0482	-0.0068	0.3042	-0.0062	0.2302	5.8731	53.488	91.5071
20	6.2839	1.5252	1.631	6.5908	0.5001	2.0734	-0.0808	-0.9738	0.1723	0.7383	-0.0495	0.8004	0.5014	-0.5463	0.106	0.3747	0.0353	0.0882	0.4304	-0.0001	0.2894	-18.0556	62.4386	98.4657
21	2.496	0.6715	0.0897	1.1502	-0.1729	2.6612	-0.0463	0.0589	-0.0261	-0.098	0.0169	-0.0346	0.2323	-0.0439	0.0159	0.3194	0.0288	0.0265	0.2406	-0.0191	0.2352	-0.3028	54.4952	85.0629
22	4.5122	-2.0144	-2.2334	3.1181	1.3821	2.5439	0.0286	-0.1251	0.1507	-0.0608	0.0308	-0.472	-0.4477	0.7231	-0.0995	0.319	-0.0825	0.0544	0.3941	-0.0382	0.4517	47.6607	58.3905	39.8187
23	2.2458	-1.4879	0.177	5.2194	4.9939	2.0049	0.2863	0.0453	-0.243	-0.3211	0.4855	-0.5462	0.3214	1.2627	-0.8008	0.2498	0.0361	0.0706	0.3417	-0.0923	0.5272	46.2764	51.2512	35.5045
24	2.0504	2.2444	3.9151	6.7025	6.2408	6.1447	-0.4625	1.3533	0.1041	-1.0572	0.2721	-0.8676	-0.9169	1.0056	0.1494	0.6011	-0.0881	0.1987	0.5947	0.024	0.4534	43.8459	56.9246	16.4938
25	3.6877	-1.1422	-0.6156	3.4823	1.2707	4.4646	-0.0301	0.1134	0.2825	-0.2548	0.082	-0.254	-0.1728	0.2124	-0.0628	0.2324	-0.0262	0.0317	0.1655	-0.0079	0.2728	39.1511	62.0219	36.5415
26	2.2016	-6.8517	7.531	9.2569	-5.3801	8.3201	0.2261	-0.4677	0.057	-0.0388	0.1157	0.2062	0.3696	0.0517	-0.476	0.3137	-0.0049	0.0796	0.3309	-0.0065	0.3388	32.8805	45.4571	50.5016
27	2.0461	6.6147	1.9506	4.5326	4.7653	2.1093	0.3912	0.0975	1.3457	0.1386	-0.5372	0.3392	0.3637	-0.0014	0.1462	0.3168	-0.0126	0.0771	0.2854	-0.0067	0.261	37.5791	40.6948	36.9753
28	8.3533	8.0004	-3.3706	2.044	-0.5776	8.2201	0.629	-0.6001	-0.8446	0.5455	-0.3899	-1.0577	0.5997	0.6288	-0.0637	0.3322	0.1224	-0.072	0.4167	-0.0434	0.5288	49.1313	34.5913	44.2281
29	2.0502	6.1254	-6.2965	2.4255	-4.4757	8.01	-0.0789	-0.2351	-0.3679	0.0813	0.0696	-0.0183	0.3187	0.5024	0.153	0.3459	-0.0283	-0.0055	0.2967	-0.0196	0.3396	33.8156	30.2878	39.6755
30	2.2454	8.2494	2.0362	7.9859	1.0986	6.4873	-0.1021	0.633	-0.2847	-0.4107	0.3497	-0.1608	0.132	0.0899	-0.1635	0.3248	0.069	0.0267	0.263	-0.0264	0.3846	32.7598	35.5581	34.4364
31	9.2593	3.1342	6.039	7.9621	-2.791	2.0658	-0.2275	-0.5942	0.7134	0.3497	0.3106	-1.3847	-0.3163	0.3639	0.0176	0.3426	0.0941	-0.0218	0.3418	-0.0817	0.7016	52.3666	49.6334	46.2931
32	5.412	-0.2342	5.6038	3.1947	0.9492	7.7793	0.1773	0.1596	-0.0279	-0.1518	-0.0035	0.053	0.0671	-0.325	-0.2059	0.226	0.0117	0.0439	0.2035	0.0244	0.1936	28.6196	42.819	39.8666
33	3.9169	-1.6851	1.6542	2.8126	-0.7755	4.0885	-0.205	0.1525	-0.1412	0.1845	0.1322	-0.3657	-0.0167	0.2772	0.0517	0.2009	-0.0114	0.0275	0.173	0.0036	0.2789	34.6479	40.6239	46.3685
34	7.8063	-6.7573	-7.9447	10.0504	9.1511	2.2861	-0.2262	0.6091	-0.5282	-0.9286	-0.1456	0.4515	-0.0563	-0.441	0.489	0.4461	0.0187	0.0518	0.3903	0.003	0.2866	21.7268	42.9117	24.7026
35	2.0618	-8.6005	5.4449	5.7656	-2.4964	6.4317	-0.3057	-1.6733	1.2656	0.9046	0.028	-0.6823	0.1447	-0.0313	0.2785	0.3565	-0.0411	-0.0758	0.3469	-0.0339	0.3744	-33.1321	43.0345	24.2589
36	7.9827	1.2443	-8.8996	6.4042	3.4618	2.0417	0.2508	0.6828	0.585	-0.8511	-0.0452	0.6766	-0.117	-0.8442	-0.2099	0.4738	0.035	-0.1702	0.6105	-0.0327	0.3897	-44.3582	46.3524	15.0044
37	2.0837	5.6567	-4.0147	2.3609	-2.1828	9.3209	-0.6663	1.0764	-0.3933	-1.1504	0.3077	-0.0035	0.6101	0.5415	0.3671	0.4312	0.0738	-0.0256	0.4967	-0.0811	0.3471	-28.8354	42.3477	13.6254
38	2.0765	-3.7922	-5.2198	8.2135	3.341	8.827	-0.1947	0.8133	-1.0389	-0.1043	-0.045	-0.0752	0.6642	0.2564	0.3003	0.3216	0.0077	-0.0392	0.4258	-0.0554	0.1736	-27.9229	39.6014	20.9421
39	2.1115	7.7646	1.4697	7.5116	3.6752	9.3278	-0.0729	0.4696	0.173	-0.5125	-0.2091	0.6923	-0.5124	-1.404	0.2925	0.3417	0.0405	-0.0482	0.6065	-0.0115	0.3745	-48.9655	52.1504	28.7386
40	8.5302	-3.2595	4.0011	4.312	-0.4394	5.1082	0.4185	0.4823	0.2137	-0.1738	-0.3086	-0.2454	0.1594	0.4864	-0.0529	0.2523	-0.0266	-0.0055	0.2569	0.0016	0.1763	-24.897	47.5089	26.121
41	6.1302	0.3784	3.4206	2.3912	-0.8224	5.0489	-0.0817	0.2932	0.2	-0.3294	0.0315	0.2864	-0.2802	-0.2214	0.0844	0.3272	0.0297	-0.0227	0.2997	-0.0378	0.2268	-30.6142	52.0558	21.2708
42	8.537	9.4753	8.0766	2.0901	7.8838	9.5192	0.2063	0.7841	-1.0677	0.1891	0.4648	-1.4933	0.4684	0.4046	-0.7479	0.3245	0.0616	0.026	0.3965	-0.0434	0.465	-16.7437	34.023	31.7577

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 23 through 71 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 72 through 80 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 81 through 109 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 110 through 168 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 23 through 80 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 81 through 97 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 98 through 165 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 23 through 71 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 72 through 80 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 81 through 109 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 110 through 165 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 23 through 46 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 47 through 71 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 72 through 80 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 81 through 97 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 98 through 171 )
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 2 through 17 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 18 through 32 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 33 through 47 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 48 through 60 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 61 through 119 )
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 2 through 40 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 41 through 47 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 48 through 60 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 61 through 109 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 110 through 119 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 2 through 9 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 10 through 17 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 18 through 32 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 33 through 47 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 48 through 60 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 61 through 73 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 74 through 109 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 110 through 119 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 2 through 9 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 10 through 17 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 18 through 32 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 33 through 47 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 48 through 60 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 61 through 73 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 74 through 109 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 110 through 119 )

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