PDB-5mad: GFP-binding DARPin 3G61

ID or keywords:

Entry

Database: PDB / ID: 5mad

Title

GFP-binding DARPin 3G61

Components

3G61
Green fluorescent protein

Keywords

FLUORESCENT PROTEIN /

green fluorescent protein / designed ankyrin protein

Function / homology

Function and homology information

bioluminescence / generation of precursor metabolites and energy
Similarity search - Function

Biological species

synthetic construct (others)

Aequorea victoria (jellyfish)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.53 Å

Authors

Hansen, S. / Stueber, J. / Ernst, P. / Koch, A. / Bojar, D. / Batyuk, A. / Plueckthun, A.

Citation

Journal: Sci Rep / Year: 2017
Title: Design and applications of a clamp for Green Fluorescent Protein with picomolar affinity.
Authors: Hansen, S. / Stuber, J.C. / Ernst, P. / Koch, A. / Bojar, D. / Batyuk, A. / Pluckthun, A.

History

Deposition	Nov 3, 2016	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Dec 6, 2017	Provider: repository / Type: Initial release
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Derived calculations Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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	5mad.cif.gz	912.5 KB	Display	PDBx/mmCIF format
PDB format	pdb5mad.ent.gz	776.7 KB	Display	PDB format
PDBx/mmJSON format	5mad.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/ma/5mad ftp://data.pdbj.org/pub/pdb/validation_reports/ma/5mad	HTTPS FTP

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Related structure data

Related structure data	5ma3C 5ma4C 5ma5C 5ma6C 5ma8C 5ma9C 5makC C: citing same article (ref.)
Similar structure data	3ihk-2 5ma8-1 6pgz-d 3gun-d 3gul-d 1p8x-1 3sar-d 6i7m-2 6i7m-1 4g4n-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

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	#174 - Jun 2014 GFP-like Proteins similarity (5) #42 - Jun 2003 Green Fluorescent Protein similarity (6)

Deposited unit

A: 3G61

B: Green fluorescent protein

C: 3G61

D: Green fluorescent protein

E: 3G61

F: Green fluorescent protein

G: 3G61

H: Green fluorescent protein

hetero molecules

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

1

A: 3G61

B: Green fluorescent protein

hetero molecules

defined by author&software
44.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: 3G61

D: Green fluorescent protein

hetero molecules

defined by author&software
44.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: 3G61

F: Green fluorescent protein

hetero molecules

defined by author&software
44.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: 3G61

H: Green fluorescent protein

hetero molecules

defined by author&software
44.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	60.420, 83.070, 162.000
Angle α, β, γ (deg.)	90.00, 94.59, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	3G61 Mass: 17017.029 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli K-12 (bacteria)
#2: Protein	Green fluorescent protein / Mass: 27453.949 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aequorea victoria (jellyfish) / Gene: GFP / Production host: Escherichia coli K-12 (bacteria) / References: UniProt: P42212
#3: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol Mass: 106.120 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1246 / 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: 2.28 Å³/Da / Density % sol: 45.98 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop Details: 0.1 M Sodium citrate tribasic, pH 5.5, 30% PEG 4000, 0.2 M Ammonium acetate

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1.00003 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 27, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.00003 Å / Relative weight: 1
Reflection	Resolution: 1.53→48.76 Å / Num. obs: 237243 / % possible obs: 98.8 % / Redundancy: 6.7 % / CC_1/2: 0.999 / R_merge(I) obs: 0.047 / Net I/σ(I): 15.79
Reflection shell	Resolution: 1.53→1.67 Å / Redundancy: 6.8 % / R_merge(I) obs: 0.169 / Mean I/σ(I) obs: 1.39 / CC_1/2: 0.752

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Processing

Software

Name	Version	Classification
PHENIX	(1.11_2567: ???)	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.53→48.76 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.33 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1987	11863	5.01 %
R_work	0.1706	-	-
obs	0.172	236919	98.62 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.53→48.76 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12068	0	57	1246	13371

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	12726
X-RAY DIFFRACTION	f_angle_d	0.838	17254
X-RAY DIFFRACTION	f_dihedral_angle_d	15.017	7512
X-RAY DIFFRACTION	f_chiral_restr	0.052	1909
X-RAY DIFFRACTION	f_plane_restr	0.005	2277

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 (%)
1.5299-1.5473	0.3868	391	0.3748	7482	X-RAY DIFFRACTION	99
1.5473-1.5655	0.4036	419	0.3557	7514	X-RAY DIFFRACTION	99
1.5655-1.5846	0.3481	402	0.3403	7483	X-RAY DIFFRACTION	99
1.5846-1.6047	0.3505	389	0.3312	7542	X-RAY DIFFRACTION	99
1.6047-1.6258	0.3411	381	0.3102	7541	X-RAY DIFFRACTION	99
1.6258-1.6481	0.3108	417	0.2939	7417	X-RAY DIFFRACTION	99
1.6481-1.6716	0.3247	434	0.2811	7368	X-RAY DIFFRACTION	98
1.6716-1.6966	0.3075	378	0.2767	7096	X-RAY DIFFRACTION	94
1.6966-1.7231	0.2971	411	0.2588	7343	X-RAY DIFFRACTION	97
1.7231-1.7513	0.2729	410	0.2372	7511	X-RAY DIFFRACTION	100
1.7513-1.7815	0.2691	414	0.2219	7534	X-RAY DIFFRACTION	99
1.7815-1.8139	0.2693	380	0.2145	7529	X-RAY DIFFRACTION	99
1.8139-1.8488	0.2278	384	0.2037	7600	X-RAY DIFFRACTION	100
1.8488-1.8866	0.2387	387	0.201	7606	X-RAY DIFFRACTION	100
1.8866-1.9276	0.2263	387	0.1918	7525	X-RAY DIFFRACTION	100
1.9276-1.9724	0.2243	389	0.1836	7561	X-RAY DIFFRACTION	99
1.9724-2.0218	0.2305	379	0.1884	7592	X-RAY DIFFRACTION	99
2.0218-2.0764	0.2162	428	0.1826	7479	X-RAY DIFFRACTION	99
2.0764-2.1375	0.2041	354	0.171	7271	X-RAY DIFFRACTION	95
2.1375-2.2065	0.2039	398	0.159	7412	X-RAY DIFFRACTION	98
2.2065-2.2854	0.1909	397	0.155	7570	X-RAY DIFFRACTION	99
2.2854-2.3769	0.1999	409	0.1596	7573	X-RAY DIFFRACTION	100
2.3769-2.4851	0.2059	399	0.1556	7574	X-RAY DIFFRACTION	100
2.4851-2.6161	0.178	380	0.157	7620	X-RAY DIFFRACTION	100
2.6161-2.78	0.2024	379	0.1623	7582	X-RAY DIFFRACTION	99
2.78-2.9946	0.1768	395	0.1726	7483	X-RAY DIFFRACTION	98
2.9946-3.2959	0.1993	355	0.1709	7435	X-RAY DIFFRACTION	97
3.2959-3.7726	0.1816	387	0.1513	7678	X-RAY DIFFRACTION	99
3.7726-4.7525	0.1498	430	0.1237	7534	X-RAY DIFFRACTION	99
4.7525-48.7845	0.1627	400	0.1523	7601	X-RAY DIFFRACTION	97

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	0.0008	0.0046	-0.0032	0.0858	-0.1002	0.1057	0.0881	0.4306	-0.0759	-0.1165	-0.3606	-0.2218	-0.0583	0.3706	-0.0001	0.3753	0.0075	-0.0471	0.4064	0.0039	0.3119	59.932	0.6722	45.7491
2	0.2599	0.1097	0.0939	0.4117	0.3524	0.7871	-0.0181	-0.0427	-0.1962	-0.0534	0.0661	0.0318	-0.0315	-0.4094	-0	0.2913	-0.0091	-0.0358	0.3538	0.0211	0.2965	55.1099	-0.014	55.207
3	0.2868	0.1401	0.0049	0.6131	0.1852	0.7848	0.0584	-0.3122	-0.1465	0.1157	-0.083	0.0291	0.0067	-0.5424	0.0001	0.2919	-0.0168	-0.0077	0.5061	0.0964	0.2955	54.3374	-1.9924	73.1137
4	0.0401	0.0192	-0.0176	0.0411	0.0541	0.0826	0.118	-0.053	0.0252	0.1648	-0.288	0.0835	-0.1948	-0.4846	0.0001	0.3775	-0.0255	-0.0368	0.5534	0.0617	0.2744	57.7254	4.3006	85.7822
5	0.3693	0.1427	-0.371	0.538	0.1355	0.5529	-0.1978	-0.1205	0.1856	0.3364	0.3588	-0.3665	-0.605	0.3027	0.5171	0.4846	-0.0204	0.0531	0.169	0.0473	0.3379	87.0451	9.8158	62.1996
6	0.5613	-0.3765	-0.6292	0.2411	0.3984	0.6695	0.0334	0.1792	0.0858	-0.1177	-0.0413	-0.1877	-0.0408	0.3838	0.0058	0.2858	-0.0058	0.0187	0.2451	0.03	0.3361	90.0057	-2.2147	58.1364
7	0.6036	0.3554	0.4138	0.253	0.2746	0.3206	-0.0548	0.1952	0.0587	-0.1862	0.0548	-0.0756	-0.3886	0.0013	-0.0172	0.4131	0.0264	-0.0039	0.135	0.0584	0.263	73.2522	12.9803	58.3468
8	0.726	-0.4024	-0.2941	0.2625	0.328	0.8283	-0.1581	-0.2871	0.0534	-0.0135	0.2349	-0.1563	-0.0403	0.29	0.461	0.3744	-0.0313	0.0191	-0.0139	0.023	0.2858	80.7336	3.5372	68.7142
9	0.8057	-0.0503	-0.4777	0.3446	-0.2047	0.4842	-0.1402	-0.2512	0.1613	0.1217	0.3683	-0.2257	-0.1195	0.4959	0.2543	0.3035	-0.0674	-0.0009	0.2225	-0.0289	0.3035	89.3144	3.6043	68.356
10	0.5741	0.3523	-0.2641	0.2518	-0.0631	0.4058	-0.2316	0.0589	-0.3605	-0.0302	0.1237	0.0054	0.2257	0.0047	-0.2602	0.3917	0.0798	0.0424	0.1372	0.0149	0.3822	83.4716	-15.5672	62.6932
11	0.1347	-0.0425	-0.0589	0.1178	-0.0574	0.0671	-0.1574	-0.2524	-0.1536	-0.0122	0.1401	0.1884	-0.0331	0.1079	0.0001	0.3079	0.0299	-0.0079	0.2053	0.0133	0.2592	71.0804	5.7503	70.0275
12	0.1905	-0.2753	-0.0722	0.528	0.0596	0.35	-0.1499	-0.1149	-0.2994	0.0595	0.1238	0.3012	0.0089	-0.1354	0.0027	0.2618	-0.0154	0.0025	0.1166	-0.0003	0.3302	74.467	-1.9833	66.6195
13	0.525	0.0765	-0.1569	0.2924	-0.2546	0.2435	-0.2038	-0.2563	-0.4169	-0.0259	0.2342	-0.3074	0.0308	-0.0322	-0.1056	0.2737	-0.0462	0.0643	0.0491	0.0271	0.3829	77.6137	-9.1749	65.208
14	0.3104	-0.0364	0.0059	0.2192	-0.3216	0.4709	0.0111	0.0561	0.0957	-0.1244	0.1292	-0.18	-0.2324	-0.0245	0.0218	0.3471	0.0011	0.0076	0.1783	-0.0006	0.3239	74.9117	7.6526	62.3104
15	0.0287	-0.0419	-0.0058	0.0947	-0.0157	0.0113	0.0662	0.6342	0.0812	-0.3196	-0.2163	-0.4446	0.2033	0.4782	-0.0001	0.3531	0.0532	0.1069	0.4321	-0.0036	0.3886	95.9614	-7.9454	50.2668
16	0.1699	0.2466	0.0669	0.3444	0.0569	0.1737	0.0582	0.1848	-0.0556	-0.3238	-0.0104	0.1034	-0.2808	-0.0505	-0	0.4348	0.0482	0.0192	0.2634	0.0226	0.3066	71.8345	6.6757	54.8877
17	-0.0003	0.0181	0.017	0.0921	0.0926	0.0809	-0.0146	-0.6583	0.3263	0.2437	-0.314	0.0929	-0.0107	-0.2512	-0.0001	0.3647	0.0682	-0.0412	0.4236	-0.0925	0.2834	82.6214	1.6301	122.7064
18	0.0171	-0.0227	-0.0297	0.0331	0.0978	0.6766	-0.0806	-0.2797	0.0482	0.089	0.1004	0.0204	-0.0803	0.0751	-0.0002	0.3226	0.0349	-0.0356	0.2361	-0.003	0.2601	86.7741	1.4457	117.92
19	0.4643	-0.3123	-0.3262	0.3335	-0.0609	0.694	0.0112	0.1167	-0.0394	-0.079	-0.0334	-0.0791	0.0987	0.3473	0.0022	0.2874	0.0291	-0.0163	0.221	0.0165	0.2619	88.3849	-0.4385	103.3394
20	0.0252	-0.0164	-0.0078	0.0185	-0.0105	0.0146	-0.0552	0.4274	-0.048	0.2157	-0.0288	0.0932	-0.3761	0.5431	-0.0002	0.3348	-0.0427	0.0035	0.362	0.039	0.2337	93.4193	5.0214	92.3667
21	0.0532	0.091	0.0476	0.139	0.0581	0.1065	0.285	-0.0043	0.321	-0.1948	-0.206	-0.0171	0.5314	-0.0475	-0	0.4017	0.0448	0.0045	0.2893	-0.0374	0.2885	84.6417	-6.1126	88.8837
22	0.0422	-0.0503	0.0283	0.0569	-0.0421	0.1371	0.0692	0.0473	0.0466	-0.1342	-0.2747	-0.3728	0.0201	0.217	0.0001	0.359	0.0384	-0.0235	0.3203	0.0542	0.3161	85.3949	3.9789	82.3726
23	0.5193	-0.0936	-0.3717	0.7154	-0.3208	0.4568	-0.0767	0.3715	0.6062	0.0564	0.2777	0.4481	-0.3444	-0.1991	0.1351	0.3968	0.0639	0.0888	0.3141	0.088	0.5234	56.0368	10.646	107.2696
24	0.6567	0.3393	-0.7516	0.3025	-0.4051	0.7916	0.003	0.0198	0.214	0.1806	0.1246	0.373	-0.074	-0.3572	0.0165	0.2821	0.0475	0.0431	0.2861	0.0736	0.3802	52.5798	-1.2865	110.2143
25	0.3682	-0.0605	-0.3005	0.2115	-0.1229	0.3841	0.2484	-0.0295	0.4842	0.3612	0.0004	0.2895	-0.1663	-0.0311	0.2421	0.3729	0.0695	0.0864	0.1774	0.0589	0.4205	66.3685	14.7803	107.21
26	1.5031	0.472	-0.5791	1.4687	-0.591	0.7072	-0.2661	0.8181	0.2763	-0.136	0.532	0.3583	0.1083	-0.6042	0.3508	0.2492	0.0516	-0.01	0.2696	0.1922	0.3229	56.2995	1.4335	99.245
27	0.3801	-0.4437	-0.0607	0.5647	-0.0171	0.2509	-0.2432	-0.008	-0.3983	0.1795	0.1681	-0.055	0.1799	-0.0894	-0.1087	0.3124	-0.074	0.0835	0.1884	0.0147	0.3463	58.997	-14.8498	105.929
28	0.1434	0.0004	0.0018	0.1913	0.1433	0.098	-0.0524	0.2931	0.113	0.0695	0.0826	-0.0407	-0.0906	-0.2446	0	0.2737	0.0254	-0.0078	0.2269	0.0704	0.2668	71.5335	6.2825	98.396
29	1.0063	0.0878	-0.4826	0.0578	0.033	0.2968	-0.2281	0.2992	-0.308	-0.0308	0.2707	0.1001	0.1583	-0.0328	0.0575	0.2985	0.043	0.0358	0.1363	0.0668	0.3054	66.5023	-4.435	101.9111
30	0.2543	0.1509	-0.0395	0.2706	0.1462	0.1049	0.0197	0.1355	0.2938	0.192	0.1919	0.265	-0.0763	-0.154	0.0556	0.3105	0.0507	0.0279	0.2054	0.1007	0.3521	67.7006	8.8977	105.3745
31	0.3779	-0.1081	-0.1181	0.0688	0.0809	0.1141	-0.0299	-0.8495	0.1742	0.4245	-0.0309	0.7111	0.4453	-0.0094	-0.0013	0.3983	0.0155	0.1829	0.4117	0.0726	0.5011	46.5836	-6.9177	118.1854
32	0.2219	-0.1971	0.0356	0.2933	-0.0694	0.0904	-0.0471	-0.3006	0.3433	0.3499	0.1053	0.0799	-0.1114	-0.0658	-0.0028	0.3776	0.0151	0.0303	0.2011	-0.0055	0.3317	70.7476	7.4451	113.4096
33	0.0453	-0.0123	0.0552	0.2703	-0.382	0.5687	-0.0361	1.003	-0.0895	-0.0799	-0.0076	0.2881	-0.2846	-0.4656	-0.0092	0.3804	0.0595	-0.0343	0.9305	0.0493	0.3772	69.5297	12.5571	129.6335
34	0.7392	-0.2718	-0.1151	0.2572	0.1559	0.9602	0.0686	0.0269	-0.0771	0.0715	-0.0314	-0.0059	0.1319	-0.4222	0.004	0.245	-0.0052	0.0091	0.5324	-0.0382	0.2769	72.5599	11.5005	148.0854
35	0.1661	-0.1745	0.0004	0.1541	-0.03	0.2743	0.0143	-0.1244	0.0423	0.0325	0.0619	-0.0281	0.0406	-0.0262	-0	0.3159	-0.0072	0.008	0.5267	-0.0182	0.3191	81.1058	11.6787	165.3791
36	0.0014	-0.0024	0.0135	0.0474	-0.0058	0.0257	-0.2843	0.0204	0.2838	0.2089	-0.0595	0.0885	-0.0211	-0.2086	-0.0003	0.4799	0.0669	-0.0038	0.6659	-0.058	0.3429	74.9836	18.5918	170.9982
37	0.0092	-0.0108	0.0129	0.0125	-0.0128	0.0127	0.0732	0.0426	0.2516	0.0011	-0.1528	0.1939	0.1587	0.1171	-0.0001	0.53	-0.0836	0.2159	0.5834	0.0896	0.7191	97.7165	29.8694	132.2576
38	0.5736	0.5534	-0.1573	0.6076	0.0997	1.4118	0.2657	-0.3383	0.2958	0.2059	0.3784	0.0056	-0.0417	1.0348	0.7465	0.2925	0.0336	-0.0016	0.7398	-0.1475	0.3185	110.6368	12.5036	141.4991
39	0.0221	0.0081	0.0204	0.6347	0.4945	0.4152	0.1004	0.2704	-0.0096	0.0837	0.4544	-0.0246	-0.1506	0.7944	0.4933	0.2389	0.0761	0.0023	0.752	-0.0715	0.3581	109.6878	11.2591	137.0088
40	0.3082	0.114	0.2471	0.0468	0.1031	0.217	0.3383	-0.0034	-0.087	-0.2085	0.1859	0.0104	-0.2999	0.4644	0.1958	0.2889	0.0157	0.0497	0.5971	-0.039	0.3225	101.4609	14.301	130.5718
41	0.0623	-0.0175	0.0002	0.0035	0.0025	0.0001	-0.1186	0.2261	0.2568	0.1402	0.3306	-0.3182	0.168	0.5706	0.0377	0.3043	0.1805	-0.0621	0.7497	-0.1906	0.3871	112.508	1.3178	140.0815
42	0.0048	0.0179	-0.0024	0.0412	-0.0055	0.0012	-0.0411	-0.2032	0.1188	0.1027	0.2056	-0.2106	0.1444	0.4547	0.0002	0.252	0.0612	-0.0317	0.5121	-0.1084	0.2914	103.1211	6.557	140.3744
43	0.0548	-0.0525	-0.0913	0.0758	0.1261	0.1871	0.2488	0.3314	0.5094	-0.2418	0.0661	-0.123	-0.3571	0.1235	0	0.3924	-0.0186	0.1081	0.3416	-0.0169	0.4869	92.7706	25.8849	139.4481
44	1.1565	0.0448	-1.0347	0.8794	-0.076	1.3088	-0.0216	-0.7296	0.3537	0.0185	0.4022	-0.1984	0.1411	0.9318	0.5695	0.2772	-0.0207	-0.0213	0.5874	-0.1784	0.336	104.6847	14.0228	146.9711
45	0.3206	0.2908	-0.1607	0.2687	-0.1434	0.0738	-0.2786	-0.0756	-0.2575	0.1468	0.1455	-0.1394	0.2377	0.2515	0.0008	0.4189	0.2041	-0.0051	0.4033	-0.0223	0.3558	101.2134	-3.0474	143.5279
46	0.0814	-0.1703	0.1265	0.5503	-0.5238	0.5355	0.0777	-0.3523	0.1351	-0.0584	0.0714	-0.0713	0.0548	0.1781	0.1087	0.1963	-0.015	0.038	0.4453	-0.1521	0.3314	89.7114	18.7985	150.4386
47	0.4377	-0.062	0.2543	0.116	-0.1962	0.4225	0.0989	-0.5521	0.0127	0.1355	0.0028	0.2858	0.1898	0.1721	0.1701	0.28	0.0086	0.0251	0.4125	-0.0852	0.2847	92.3963	10.8501	147.4642
48	0.5001	0.2075	-0.5291	0.7108	-0.2492	0.3872	-0.0476	-0.4655	0.0565	-0.0132	0.2036	0.0086	0.0014	0.1903	0.2988	0.3083	0.0054	0.0069	0.3377	-0.1061	0.2639	94.9409	14.1789	147.9034
49	0.1647	0.2313	0.1437	0.584	-0.1003	0.3893	0.0679	0.3426	0.1029	-0.0333	0.0125	-0.0405	-0.047	0.2323	0.0574	0.2568	0.0494	-0.0016	0.514	-0.0808	0.2655	97.243	10.0842	133.2179
50	0.1249	0.1178	0.0518	0.0888	0.0342	0.0545	0.1579	-0.4919	-0.2706	0.2424	-0.1533	0.0141	0.3291	-0.2343	0.0001	0.3934	-0.0171	-0.0181	0.5912	-0.0135	0.3453	117.7078	8.0774	200.9356
51	0.0523	0.0397	0.0133	0.0422	0.0118	0.003	-0.0936	-0.2951	-0.1235	0.0886	0.0758	-0.1745	-0.5412	0.3796	0.0001	0.3788	-0.0095	-0.0528	0.5041	-0.0867	0.3965	124.332	15.6909	199.2028
52	0.0372	0.011	0.0647	0.2271	-0.0125	0.0795	-0.0879	-0.4762	-0.093	0.0503	0.0761	-0.0572	0.015	0.0634	0	0.2973	0.0325	-0.0046	0.3568	0.0107	0.312	116.4684	5.2386	194.4649
53	0.0924	0.0827	0.0073	0.0873	-0.0463	0.0875	-0.0071	-0.2653	0.1616	0.1088	-0.1157	0.0055	-0.0511	0.364	-0	0.2508	-0.0132	-0.0177	0.3636	-0.0257	0.2887	121.229	14.4869	188.9595
54	0.2631	0.0103	-0.0547	0.202	-0.0883	0.203	0.0238	0.1688	-0.0026	-0.0905	-0.0167	0.0989	0.0574	0.2952	0	0.2674	0.0281	-0.013	0.3061	-0.0306	0.2727	115.3782	9.1291	182.7072
55	0.0249	0.0301	-0.0357	0.0362	-0.0446	0.0437	-0.0781	0.5278	-0.0284	0.2169	-0.0356	0.0051	0.0346	0.5495	0.0001	0.2439	-0.0024	-0.0142	0.4657	0.0039	0.2925	124.5306	15.8357	179.4854
56	0.1046	-0.0961	-0.082	0.2209	-0.0291	0.2753	-0.0144	0.4686	-0.0587	0.1067	0.0631	0.0232	0.1686	-0.0345	0	0.302	0.0038	-0.0068	0.5008	-0.0455	0.3021	113.6989	9.045	173.9955
57	0.0836	0.0954	0.0796	0.114	0.0923	0.0821	-0.0286	0.595	0.085	0.1026	0.3861	0.0133	-0.0844	0.5847	0.0078	0.2643	-0.0368	0.0164	0.6922	0.0201	0.2708	120.8413	18.0137	169.2889
58	0.0728	0.0327	-0.0141	0.0415	-0.0421	0.0434	-0.0453	0.4157	-0.0565	-0.0432	0.0208	0.1318	0.1441	-0.1283	0.0034	0.3127	-0.0155	-0.0184	0.7594	-0.0796	0.3327	111.0848	7.6101	166.0991
59	0.0251	-0.0301	0.0143	0.0332	-0.0189	0.0241	0.0888	0.4845	0.0635	0.1402	0.0762	0.4346	-0.2079	-0.2664	0	0.3544	0.0329	0.0086	0.7985	0.0222	0.3203	107.105	17.1348	162.2373
60	0.0683	-0.0125	0.0392	0.148	-0.0608	0.1062	-0.0043	0.3514	0.2554	-0.0895	-0.1854	-0.3213	0.23	0.2413	-0.0401	0.4318	-0.0248	0.016	0.9265	0.1531	0.3557	115.1281	19.2176	159.1443
61	0.0263	0.042	0.0316	0.0659	0.0485	0.0303	0.2009	-0.4914	0.453	0.118	-0.1573	-0.1285	-0.2272	0.0556	0.0002	0.4261	-0.0119	-0.0167	0.292	-0.1232	0.4053	93.2414	29.8821	197.4465
62	0.2441	0.1107	-0.2406	0.1682	-0.1287	0.2135	-0.0987	0.0809	0.1369	-0.0732	0.1684	0.199	0.0172	-0.2536	-0	0.241	-0.0362	-0.0154	0.3559	-0.0338	0.2977	79.8592	11.4618	188.2722
63	0.1877	-0.0758	-0.09	0.405	-0.3117	0.3268	-0.0682	-0.2367	0.1114	-0.112	0.0939	0.0511	-0.1651	-0.3268	-0	0.2295	-0.0363	-0.0135	0.398	-0.0239	0.2851	81.1796	10.9205	193.8424
64	0.1852	-0.1471	-0.1734	0.0993	0.1398	0.1496	0.0408	-0.4218	-0.0208	0.0955	0.0463	0.0214	0.0297	-0.1377	0	0.268	0.0252	-0.0161	0.421	-0.0468	0.2796	89.471	13.7412	199.7416
65	0.011	-0.0105	0.0053	0.0034	0.0011	0.0224	-0.0161	-0.2336	-0.067	-0.0541	0.2452	-0.0928	0.3657	-0.4906	-0.0001	0.2793	-0.0863	-0.0125	0.3514	0.0352	0.3311	77.663	0.5888	189.3957
66	0.0198	0.0288	-0.0035	0.0366	-0.0051	0.0288	-0.0961	0.0187	0.0058	-0.1367	0.012	0.2082	-0.1289	-0.1258	0	0.2355	-0.0122	-0.0012	0.217	0.0018	0.2521	87.1324	5.8805	189.3668
67	0.0455	-0.0401	0.0211	0.1631	-0.1217	0.0925	-0.1047	-0.2959	0.4509	-0.0385	0.0308	0.0166	-0.0717	0.048	0.0001	0.2898	-0.0087	-0.0145	0.2727	-0.079	0.348	100.9554	23.5515	193.1897
68	0.8539	0.3086	-0.1641	0.4423	-0.4909	0.6047	-0.105	0.1637	0.2362	-0.1167	0.1355	0.1416	-0.1398	-0.248	0.0023	0.2604	0.019	-0.0254	0.2496	-0.0183	0.2888	86.9536	16.3948	184.2237
69	0.3789	-0.2023	-0.2234	0.1313	0.0509	0.1967	-0.2434	0.1517	-0.2668	-0.0998	0.1102	0.006	0.2414	0.0092	-0.0592	0.3747	-0.0853	0.0472	0.1926	-0.0429	0.3469	88.6719	-4.0074	185.5244
70	0.1306	0.0522	-0.0165	0.1636	0.1166	0.0908	-0.0377	0.2742	0.097	-0.319	0.0965	0.0254	0.3194	-0.1753	-0	0.2277	-0.0085	-0.0199	0.2699	0.0451	0.304	100.6221	18.7021	179.8894
71	0.501	-0.0011	-0.2951	0.0716	0.0356	0.1679	-0.0513	0.2553	0.0189	-0.0503	-0.0591	-0.1251	-0.0572	-0.0646	0	0.2691	0.0015	0.0001	0.2207	0.0047	0.3084	97.9034	10.5826	182.5512
72	1.2336	0.641	-0.4793	0.2921	-0.2668	0.3821	-0.0733	0.0567	0.0914	-0.0888	0.0494	-0.0579	-0.0487	0.0183	0	0.2619	0.013	-0.0059	0.1768	-0.0075	0.2437	96.6623	12.9798	185.4546
73	0.4243	-0.3822	0.2288	0.4788	0.0881	0.5574	0.0576	-0.3617	0.043	0.0795	-0.06	-0.0046	-0.0221	-0.1696	-0	0.2703	-0.0192	0.0016	0.3395	-0.0062	0.2311	90.1283	8.7384	198.0788

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 12 through 24 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 25 through 91 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 92 through 147 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 148 through 165 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 0 through 24 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 25 through 64 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 68 through 81 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 82 through 104 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 105 through 128 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 129 through 147 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 148 through 158 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 159 through 170 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 171 through 187 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 188 through 208 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 209 through 218 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 219 through 233 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 12 through 24 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 25 through 58 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 59 through 124 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 125 through 133 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 134 through 147 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 148 through 166 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 0 through 24 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 25 through 64 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 68 through 91 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 92 through 128 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 129 through 147 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 148 through 158 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 159 through 187 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 188 through 208 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 209 through 218 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 219 through 233 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 9 through 35 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 36 through 133 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 134 through 157 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 158 through 168 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 4 through 11 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 12 through 24 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 25 through 36 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 37 through 48 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 49 through 56 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 57 through 64 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 68 through 91 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 92 through 128 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 129 through 147 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 148 through 158 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 159 through 170 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 171 through 198 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 199 through 231 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 9 through 23 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 24 through 35 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 36 through 49 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 50 through 67 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 68 through 91 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 92 through 100 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 101 through 124 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 125 through 133 )
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 134 through 147 )
59	X-RAY DIFFRACTION	59	chain 'G' and (resid 148 through 157 )
60	X-RAY DIFFRACTION	60	chain 'G' and (resid 158 through 168 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 2 through 11 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 12 through 24 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 25 through 36 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 37 through 48 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 49 through 56 )
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 57 through 64 )
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 68 through 81 )
68	X-RAY DIFFRACTION	68	chain 'H' and (resid 82 through 128 )
69	X-RAY DIFFRACTION	69	chain 'H' and (resid 129 through 147 )
70	X-RAY DIFFRACTION	70	chain 'H' and (resid 148 through 158 )
71	X-RAY DIFFRACTION	71	chain 'H' and (resid 159 through 170 )
72	X-RAY DIFFRACTION	72	chain 'H' and (resid 171 through 208 )
73	X-RAY DIFFRACTION	73	chain 'H' and (resid 209 through 232 )

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