PDB-8y6f: The crystal structure of MMPs cleavable human heavy chain ferritin

ID or keywords:

Entry

Database: PDB / ID: 8y6f

Title

The crystal structure of MMPs cleavable human heavy chain ferritin

Components

Ferritin

Keywords

TRANSPORT PROTEIN / heavy chain ferritin / MMPs cleavable

Function / homology

Function and homology information

intracellular sequestering of iron ion / ferric iron binding / ferrous iron binding / iron ion transport / cytoplasm
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.01 Å

Authors

Yuan, C. / Huang, M.

Funding support

China, 2items

Citation

Journal: Int.J.Biol.Macromol. / Year: 2024
Title: Engineered protein cages with enhanced extracellular drug release for elevated antitumor efficacy.
Authors: Yan, W. / Li, H. / Ning, J. / Huang, S. / Jiang, L. / Xu, P. / Huang, M. / Yuan, C.

History

Deposition	Feb 2, 2024	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jul 17, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8y6f.cif.gz	881.5 KB	Display	PDBx/mmCIF format
PDB format	pdb8y6f.ent.gz	730.8 KB	Display	PDB format
PDBx/mmJSON format	8y6f.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8y6f_validation.pdf.gz	11 MB	Display	wwPDB validaton report
Full document	8y6f_full_validation.pdf.gz	11 MB	Display
Data in XML	8y6f_validation.xml.gz	100.8 KB	Display
Data in CIF	8y6f_validation.cif.gz	147.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/y6/8y6f ftp://data.pdbj.org/pub/pdb/validation_reports/y6/8y6f	HTTPS FTP

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Related structure data

Similar structure data	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	#35 - Nov 2002 Ferritin and Transferrin similarity (9) #114 - Jun 2009 Vaults similarity (1) #57 - Sep 2004 Catalase similarity (1)

Deposited unit

A: Ferritin

B: Ferritin

C: Ferritin

D: Ferritin

E: Ferritin

F: Ferritin

G: Ferritin

H: Ferritin

I: Ferritin

J: Ferritin

K: Ferritin

L: Ferritin

hetero molecules

274 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Ferritin

B: Ferritin

C: Ferritin

D: Ferritin

E: Ferritin

F: Ferritin

G: Ferritin

H: Ferritin

I: Ferritin

J: Ferritin

K: Ferritin

L: Ferritin

hetero molecules

A: Ferritin

B: Ferritin

C: Ferritin

D: Ferritin

E: Ferritin

F: Ferritin

G: Ferritin

H: Ferritin

I: Ferritin

J: Ferritin

K: Ferritin

L: Ferritin

hetero molecules

defined by author&software
Evidence: gel filtration
547 kDa, 24 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	219.660, 219.660, 148.310
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	94
Space group name H-M	P4₂2₁2

Components on special symmetry positions

ID	Model	Components
1	1	E-201- CL

#1: Protein	Ferritin Mass: 22709.229 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: FTH1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q6NZ44
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: Fe / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na / Feature type: SUBJECT OF INVESTIGATION
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2521 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.28 Å³/Da / Density % sol: 62.53 %
Crystal grow	Temperature: 285 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: 0.1 M Tris 8.0, 1% PEG 8000, 20% isopropanol

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL10U2 / Wavelength: 0.9798 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Dec 30, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9798 Å / Relative weight: 1
Reflection	Resolution: 2.01→32.47 Å / Num. obs: 237253 / % possible obs: 98.96 % / Redundancy: 7.7 % / CC_1/2: 0.998 / R_merge(I) obs: 0.1555 / Net I/σ(I): 8.68
Reflection shell	Resolution: 2.01→2.08 Å / R_merge(I) obs: 0.6882 / Num. unique obs: 23455 / CC_1/2: 0.909 / % possible all: 99.43

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Processing

Software

Name	Version	Classification
PHENIX	(1.20.1_4487: ???)	refinement
xia2		data scaling
xia2		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.01→23.52 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 36.9 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2867	11641	4.93 %
R_work	0.2447	-	-
obs	0.2468	235979	99.04 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.01→23.52 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16767	0	25	2521	19313

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007
X-RAY DIFFRACTION	f_angle_d	0.901
X-RAY DIFFRACTION	f_dihedral_angle_d	5.196	2253
X-RAY DIFFRACTION	f_chiral_restr	0.048	2440
X-RAY DIFFRACTION	f_plane_restr	0.007	3059

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 (%)
2.01-2.03	0.3483	396	0.3008	7425	X-RAY DIFFRACTION	99
2.03-2.06	0.3285	384	0.2921	7438	X-RAY DIFFRACTION	99
2.06-2.08	0.3377	366	0.2833	7429	X-RAY DIFFRACTION	100
2.08-2.11	0.3366	365	0.2816	7451	X-RAY DIFFRACTION	99
2.11-2.14	0.3198	387	0.2756	7436	X-RAY DIFFRACTION	99
2.14-2.17	0.3084	431	0.2657	7382	X-RAY DIFFRACTION	99
2.17-2.2	0.3007	371	0.2711	7470	X-RAY DIFFRACTION	99
2.2-2.23	0.3049	404	0.267	7402	X-RAY DIFFRACTION	99
2.23-2.26	0.3162	403	0.27	7452	X-RAY DIFFRACTION	99
2.26-2.3	0.3198	353	0.2761	7431	X-RAY DIFFRACTION	99
2.3-2.34	0.3233	396	0.2737	7415	X-RAY DIFFRACTION	99
2.34-2.38	0.3285	416	0.2688	7389	X-RAY DIFFRACTION	99
2.38-2.43	0.3115	376	0.2583	7455	X-RAY DIFFRACTION	99
2.43-2.48	0.2985	353	0.2531	7484	X-RAY DIFFRACTION	99
2.48-2.53	0.2869	364	0.2473	7462	X-RAY DIFFRACTION	99
2.53-2.59	0.3092	376	0.2511	7459	X-RAY DIFFRACTION	99
2.59-2.66	0.2948	390	0.2431	7461	X-RAY DIFFRACTION	99
2.66-2.73	0.2758	378	0.2412	7448	X-RAY DIFFRACTION	99
2.73-2.81	0.28	411	0.2419	7413	X-RAY DIFFRACTION	99
2.81-2.9	0.3116	376	0.2496	7452	X-RAY DIFFRACTION	99
2.9-3	0.3146	383	0.2433	7452	X-RAY DIFFRACTION	99
3-3.12	0.2814	418	0.2383	7456	X-RAY DIFFRACTION	99
3.12-3.26	0.2789	382	0.2402	7476	X-RAY DIFFRACTION	99
3.26-3.43	0.2554	394	0.2369	7499	X-RAY DIFFRACTION	99
3.43-3.65	0.2435	374	0.2227	7490	X-RAY DIFFRACTION	99
3.65-3.93	0.2486	368	0.2173	7590	X-RAY DIFFRACTION	99
3.93-4.32	0.2524	395	0.206	7575	X-RAY DIFFRACTION	99
4.32-4.94	0.2342	396	0.2087	7627	X-RAY DIFFRACTION	99
4.94-6.21	0.2996	408	0.2444	7693	X-RAY DIFFRACTION	99
6.21-23.52	0.2702	427	0.2319	7726	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	0.9038	-0.2259	-0.2555	0.3376	0.4402	0.3301	0.0314	0.1234	0.2687	-0.0504	-0.0026	0.0255	0.11	-0.0382	0.0574	0.1854	-0.0104	-0.0217	0.1169	0.0028	0.1128	26.9868	38.1553	36.7288
2	4.1517	0.9373	-2.898	0.3886	-0.7779	2.1517	0	-0.2229	0.0972	-0.0809	0.0143	0.0115	0.0363	0.0518	-0.0505	0.1399	0.0488	-0.0078	0.1185	0.0002	0.1283	29.6589	40.3855	41.9876
3	5.2256	2.1175	-1.012	2.5729	0.1631	1.465	-0.6606	1.2865	0.0214	-0.9206	0.3332	0.0763	0.5594	-0.2992	0.0219	0.3193	-0.0031	-0.0755	0.3909	0.0594	0.111	33.0832	34.1599	27.1078
4	5.6567	0.2097	-1.531	0.1105	0.2756	0.9585	-0.0994	-0.0303	-0.0492	-0.0421	0.0581	-0.0162	0.0143	-0.0186	0.0463	0.1779	-0.0009	-0.0184	0.0867	0.0005	0.0972	21.6235	48.425	35.0697
5	4.9923	-1.4575	-0.9512	0.9217	-0.2435	0.6089	0.1557	-0.0723	-0.0413	-0.1416	-0.0636	-0.0391	-0.1834	-0.0921	-0.0457	0.117	0.0264	-0.0381	0.1489	-0.0238	0.1154	42.6424	53.3872	28.8127
6	-0.0035	0.0838	-0.1062	2.892	1.3043	1.0254	0.1059	0.0654	0.0204	-0.3869	-0.2315	0.063	-0.269	0.0272	0.0466	0.0996	-0.0331	-0.0177	0.1078	0.0247	0.1082	38.2643	87.5611	36.63
7	0.384	-1.6971	-1.2454	7.2171	5.1706	3.6483	-0.1175	0.0568	-0.0386	0.7274	0.0387	0.1434	0.2844	0.0601	-0.0552	0.1744	0.0367	-0.0066	0.2277	0.0336	0.1383	41.7867	83.1623	41.5721
8	2.904	2.305	2.8353	7.3123	4.191	7.7913	-0.2659	-0.1803	0.3519	-0.3377	-0.1278	0.7635	-0.6588	-0.4484	0.2976	0.1601	-0.0198	0.0103	0.1299	0.0109	0.1652	30.9467	94.7438	39.2245
9	0.4695	-0.8376	-0.4369	1.88	0.2403	0.5412	0.0884	0.1589	0.0016	0.0579	-0.1837	0.2597	0.1458	-0.1947	0.108	0.1259	-0.019	-0.0077	0.1442	0.034	0.1567	46.3561	90.2367	32.9933
10	0.1914	0.252	-0.0564	5.9183	1.046	0.6955	0.0674	0.0561	-0.0203	0.0794	-0.1021	-0.0096	0.1416	-0.0352	0.0996	0.1173	0.037	0.031	0.1665	0.0395	0.1801	53.6119	72.1579	28.9737
11	0.3207	0.1342	0.0168	1.9543	-1.0243	0.4331	0.0235	0.0931	-0.0122	-0.0555	-0.0347	0.059	0.1201	-0.0431	0.0294	0.1721	-0.015	0.0132	0.1399	-0.0285	0.1128	76.6554	26.8859	36.8001
12	0.0588	0.2221	0.0226	3.5735	-2.6895	2.1314	-0.1104	0.0425	-0.0239	0.4047	0.1401	0.0549	-0.2011	-0.1078	-0.0636	0.1345	0.0188	0.0115	0.1612	-0.0051	0.0962	75.7831	28.9764	40.9745
13	0.0668	-0.581	0.3531	3.3736	-1.9902	1.3135	0.0598	0.0944	-0.0418	-0.2117	-0.0585	-0.1217	0.0796	0.0065	0.0651	0.1555	-0.0114	-0.0106	0.1852	-0.0549	0.1537	68.571	24.2192	33.0439
14	0.67	-0.1015	0.0516	5.3256	-0.1763	0.0385	0.0755	0.2156	0.1676	-0.0791	-0.227	-0.0661	-0.0931	0.2622	0.0653	0.1051	0.0706	0.03	0.1814	-0.0237	0.0938	61.2997	42.4782	28.4171
15	0.445	-0.3803	0.255	1.0693	0.7757	1.4901	0.2323	-0.1086	-0.1247	0.3454	-0.0048	0.0163	0.0465	0.0742	0.0768	0.1237	-0.1077	0.054	0.3008	0.0252	0.1997	107.3441	75.6712	49.7406
16	1.8143	0.1086	1.0327	0.492	-0.2974	0.6457	0.0464	0.1521	-0.1002	-0.0156	0.0211	0.0343	-0.1308	0.1156	-0.0621	0.1342	-0.0232	0.0249	0.2011	-0.0148	0.1245	82.256	76.8095	33.1033
17	6.0602	1.7695	4.0343	0.5232	1.144	2.6084	0.0171	-0.0501	-0.157	0.073	0.0833	0.0221	-0.0857	-0.0611	-0.0666	0.1363	0.0405	0.037	0.1584	0.0448	0.146	81.975	73.0551	41.0971
18	6.1475	-2.2453	3.7728	1.7379	-2.5824	4.7443	0.0702	0.8577	0.3817	-0.1682	-0.3369	-0.1192	0.0599	0.5973	0.1592	0.2124	0.0019	0.09	0.1937	0.0117	0.1765	92.0966	82.1389	36.4127
19	4.7407	0.6093	1.3432	0.3815	0.3295	1.3448	-0.0083	0.7062	0.5944	-0.3289	-0.0819	-0.0097	-0.1331	0.4571	0.1616	0.1504	-0.0212	0.0125	0.2772	0.0043	0.1497	87.4404	68.6025	28.9188
20	4.1828	0.8451	1.002	1.4895	0.1637	2.6418	-0.028	-0.1713	-0.1631	-0.0284	-0.0443	-0.0209	-0.1473	0.3863	-0.004	0.1414	-0.0171	0.0164	0.1942	-0.0019	0.1275	98.9371	65.0923	44.0312
21	5.5021	-1.0611	0.8315	1.0253	0.46	0.6174	-0.0593	0.1718	-0.0382	-0.0353	0.0916	0.0366	-0.0297	0.1086	-0.0194	0.133	0.0251	0.0089	0.163	0.0907	0.1579	72.5641	61.1779	28.8798
22	1.6033	0.731	-0.1879	3.0544	0.3579	1.9566	-0.0695	0.0642	0.2098	-0.3859	0.1175	-0.0096	-0.2562	-0.4792	-0.1336	0.1289	-0.0298	-0.0054	0.2442	0.0206	0.1492	6.0057	74.1589	51.7016
23	0.7199	-0.2446	-0.5229	1.8187	-0.8376	1.0567	0.1024	-0.0157	-0.0186	-0.1033	-0.0732	0.2222	0.1909	0.1281	0.025	0.1008	-0.0882	-0.0027	0.154	-0.0283	0.1334	6.2717	50.4856	70.3676
24	0.4479	-1.993	1.0975	8.3981	-4.6023	2.5039	-0.057	0.1103	-0.0476	0.3688	-0.1484	-0.0163	-0.1561	-0.0525	0.2601	0.1476	-0.0417	0.0052	0.1759	0.0081	0.1156	13.5889	54.5716	67.4896
25	2.6194	-0.0214	-0.6115	1.8172	-0.7824	1.4558	0.2492	-0.1515	-0.111	-0.158	0.2901	0.5456	0.0956	-0.7006	-0.125	-0.036	-0.0561	-0.0829	0.372	0.0247	0.1438	1.0375	60.4369	67.102
26	1.1218	-0.7752	0.2006	4.6691	-2.1448	1.0309	0.125	-0.0563	-0.0955	0.071	-0.0474	0.2744	-0.0528	-0.1412	-0.1235	0.1638	-0.0423	-0.0234	0.1995	-0.0642	0.0924	6.9284	50.6783	57.4761
27	1.2554	-1.4375	1.0178	5.2109	-3.3793	5.3295	-0.1086	-0.2807	0.0131	0.1636	-0.126	-0.3516	-0.0671	0.1383	0.1427	0.0823	-0.0172	0.0176	0.1239	0.0064	0.0852	14.4263	38.1005	60.775
28	1.812	-2.2104	1.3628	4.0006	-1.6846	5.6414	0.304	-0.3273	-0.1025	0.2928	-0.2142	0.6268	0.135	0.0505	-0.0112	0.1422	-0.006	0.0437	0.2816	0.0081	0.1941	17.0868	29.4904	73.5685
29	0.4191	-0.8056	0.2806	2.0953	-0.0628	0.8276	-0.1168	0.2203	0.0588	0.2228	-0.0872	-0.2855	0.1032	-0.3857	-0.1036	0.0764	-0.0517	0.0679	0.1908	-0.0229	0.1661	5.9937	40.6328	96.5361
30	0.0187	0.3133	-0.086	1.6847	-1.2827	1.2358	-0.0782	-0.0497	0.1353	-0.2951	0.0417	0.342	-0.266	-0.2978	-0.0627	0.0081	-0.1189	0.0501	0.2523	-0.0042	0.1386	6.2789	64.2789	77.8455
31	-0.0014	-0.1319	0.1134	4.4201	-3.4172	2.4992	0.0327	-0.0278	0.0257	0.2287	-0.1314	-0.0977	-0.2254	0.1951	0.1744	0.1833	-0.0127	0.0153	0.2308	-0.0125	0.1305	13.6489	59.9309	81.0634
32	2.1516	-2.4279	2.7518	4.3808	-4.122	5.1542	-0.0158	-0.1255	-0.4912	0.0997	0.4792	0.7254	0.4211	-0.4615	-0.0584	0.19	-0.015	0.1083	0.2227	-0.0369	0.2243	0.7803	50.0606	81.8723
33	8.1209	7.9258	-1.3392	8.3768	-1.7738	1.689	-0.9949	-0.3237	0.2199	-0.974	0.6237	1.2229	0.3085	-0.6914	0.0971	0.3627	-0.0997	0.1046	0.5249	0.0526	0.3582	1.3477	72.5473	73.0216
34	0.3428	1.2757	-0.7918	5.6994	-4.1738	3.1138	-0.015	0.1194	0.0796	-0.0556	0.3589	0.5545	0.1251	-0.3011	-0.3872	0.1171	-0.0424	0.0301	0.1825	0.0103	0.1772	5.1721	67.3477	90.2536
35	1.2533	1.4088	-0.6995	4.3411	-3.1143	2.3879	-0.0156	-0.2518	-0.1698	-0.0135	-0.1126	-0.126	-0.0178	0.3857	0.1053	0.1345	-0.0089	0.019	0.1668	-0.0211	0.122	11.468	54.0999	98.0444
36	1.3575	1.136	-2.7196	2.6673	-2.5349	5.1942	-0.0526	-0.0672	0.1206	0.0935	0.1552	0.0481	-0.1114	-0.3016	-0.0794	0.1403	-0.0395	-0.0413	0.2022	-0.048	0.1101	15.5764	80.5739	81.9131
37	0.5935	-0.3645	-0.8811	0.2261	0.0832	1.1791	0.0717	-0.084	0.1401	-0.1155	0.0364	-0.0252	0.0531	0.0054	-0.1615	0.2539	-0.1095	0.0013	0.1741	0.0159	0.1384	58.8565	109.4575	63.2699
38	2.893	0.532	-1.8257	0.0334	-0.3511	1.0198	0.0419	0.0596	-0.1823	-0.0781	-0.0909	-0.0467	0.103	-0.0476	0.0771	0.2646	-0.0651	-0.0048	0.1557	-0.0036	0.1157	50.9543	101.5746	70.7475
39	5.4276	-1.4388	-4.0935	3.2869	1.3919	7.1992	0.2189	-0.407	0.081	0.3535	-0.2086	0.1987	-0.6641	0.2001	-0.1481	0.3217	-0.0128	0.0028	0.1355	0.0128	0.1743	60.4438	113.7948	67.1139
40	3.3682	0.907	-1.7381	0.8691	-0.672	0.8215	0.0745	-0.2172	0.2894	-0.0694	0.0066	0.0506	-0.0153	0.1238	-0.0635	0.2557	-0.0244	-0.0357	0.1558	0.009	0.1397	46.8616	105.568	58.4641
41	5.3136	1.3552	-0.8388	3.8768	-0.1611	6.7543	0.0208	0.2422	0.2683	-0.0477	-0.2626	0.2215	-0.0645	-0.3381	0.2343	0.2279	-0.0968	0.0053	0.2608	0.0204	0.1421	29.5097	97.679	73.4211
42	0.9692	-0.3649	-1.0033	0.26	0.2663	1.5517	0.009	-0.3151	0.0733	-0.0189	0.1068	-0.0408	-0.0922	0.3122	-0.1259	0.2427	-0.1017	-0.0029	0.138	-0.0033	0.1415	58.9949	108.701	81.9973
43	4.4041	0.1637	-1.9428	0.0134	-0.2247	1.4097	-0.1425	0.0148	-0.1394	-0.017	0.0604	0.1462	0.122	-0.0133	0.066	0.1538	-0.0143	0.0066	0.0967	-0.0211	0.1154	57.4716	104.3314	81.205
44	4.0545	-0.7356	-2.0998	0.6216	0.9514	1.4949	0.0616	0.1996	0.2942	-0.0347	0.0218	-0.1365	-0.2247	-0.0071	-0.1481	0.2046	-0.0203	-0.0429	0.1466	0.0119	0.1432	64.4087	108.5098	89.509
45	2.0144	-1.5966	-1.6906	1.6601	2.5171	4.6115	0.1135	0.1147	0.2265	-0.0346	0.0694	-0.1484	-0.1408	0.2472	-0.1721	0.2134	-0.0103	0.0085	0.1091	-0.0082	0.1629	80.5979	99.4312	81.8911
46	1.3802	-0.1025	-1.4787	0.1935	-0.0884	1.8458	-0.1464	0.0724	0.0396	0.0549	0.1042	-0.02	0.3849	-0.0026	0.0078	0.1415	0.0048	-0.0111	0.1472	-0.0199	0.0942	36.3948	25.3819	39.2019
47	3.7572	0.3123	-3.3402	-0.0274	-0.206	2.7954	0.0124	-0.3294	0.0428	-0.039	0.0875	0.0034	-0.0678	0.1351	0.051	0.1915	0.0784	0.0118	0.1869	0.0542	0.1307	38.6874	29.4247	45.4398
48	0.9732	-1.0636	-0.1825	1.3915	-0.6877	3.866	-0.031	0.6507	-0.3126	-0.3705	0.1697	0.3822	0.0956	-0.6352	0.3398	0.254	0.0237	0.007	0.071	-0.0927	0.0752	35.6331	25.7901	32.0745
49	3.6617	-0.908	-2.6041	0.5762	0.4421	1.8069	-0.1274	0.3514	-0.2305	-0.1006	-0.0087	0.0716	-0.0524	-0.2042	0.0855	0.2101	-0.0645	-0.0194	0.1494	-0.0126	0.1255	40.8922	16.9022	43.1526
50	2.8047	-2.5405	-2.3032	2.648	1.5937	2.3552	0.1988	0.0472	-0.0456	-0.1532	-0.0729	0.1634	-0.0555	0.0535	-0.1021	0.151	0.0264	-0.0384	0.1485	-0.0145	0.0822	31.0178	19.7662	60.7911
51	2.3716	0.3948	0.3663	0.4743	0.3483	0.2472	-0.1114	-0.1059	0.2447	0.0873	0.0696	0.0621	-0.0209	-0.0607	0.0403	0.1949	-0.0076	0.0349	0.0951	-0.0153	0.1226	39.6865	90.3904	111.9831
52	3.7071	0.2093	3.4736	-0.0597	-0.086	3.315	0.0825	0.0015	-0.0366	-0.0359	-0.0245	0.0048	0.0848	0.0036	-0.1231	0.159	0.0458	0.0186	0.1267	-0.0549	0.1465	35.0592	85.2139	101.2723
53	4.5751	-0.4104	0.613	1.6457	0.5021	0.6488	-0.1302	-0.513	0.9317	0.012	-0.1895	0.3134	-0.0011	-0.3124	0.1861	0.28	-0.0059	0.0184	0.1112	0.0554	0.2965	29.6052	90.0394	111.0499
54	4.2791	-0.2331	2.4111	0.1737	0.2743	3.0008	-0.0805	0.201	0.1033	-0.0983	0.0397	-0.0223	-0.317	0.0179	0.0515	0.1833	-0.0667	-0.0077	0.1191	0.0175	0.1536	43.3082	98.6574	106.0217
55	3.0997	2.2485	1.344	1.8836	1.4732	1.4527	-0.0123	0.0151	-0.0309	-0.0586	0.0353	0.013	0.0439	-0.2083	-0.0244	0.1596	0.0134	0.0655	0.1387	-0.0047	0.1307	31.0102	95.0453	87.4493
56	0.1403	0.234	0.1032	2.1172	0.7437	0.5284	0.006	0.0546	0.0788	0.0284	-0.0325	0.0932	0.0733	0.1139	0.0607	0.128	-0.0061	-0.036	0.1706	0.0318	0.1109	25.386	78.2396	38.9274
57	0.0005	-0.3589	-0.2745	2.5146	2.2632	1.9992	-0.0989	0.1481	0.0181	0.1633	0.1704	-0.1597	0.0587	-0.0115	-0.1314	0.1929	0.0886	-0.0791	0.1215	0.0251	0.1656	29.4743	76.1982	45.447
58	1.2521	0.4264	-0.3887	2.4011	-0.6153	2.0279	-0.0609	-0.1508	0.0677	-0.4892	-0.0628	0.4769	-0.4403	-0.0545	0.0596	0.1847	0.045	-0.0349	0.1599	-0.0272	0.1141	25.8879	79.1186	32.0305
59	0.2381	0.0487	0.2473	1.5898	1.9514	2.3399	-0.273	-0.1448	-0.0256	0.0006	0.4893	0.0781	-0.3728	-0.2057	-0.045	0.0666	-0.119	0.0009	0.2023	0.0319	0.1516	17.0716	74.03	43.0284
60	2.182	1.4934	1.7655	3.1205	2.9659	3.4714	-0.0783	-0.0132	-0.0068	-0.3294	0.0333	0.0122	-0.5311	0.0361	0.0085	0.184	0.0247	0.0186	0.1682	0.0386	0.1061	19.7542	83.796	60.6543
61	0.884	-0.1417	0.2388	0.1333	-0.1301	0.9103	0.0611	0.2193	0.0184	0.0023	-0.0216	0.0528	-0.1208	0.2992	-0.0636	0.1776	0.0127	-0.0197	0.1035	-0.0341	0.155	78.4341	89.3563	39.1894
62	4.9188	0.4561	4.8787	0.0992	0.3496	4.8088	0.0748	0.1254	0.3112	0.0587	-0.0857	0.0937	0.2449	0.1844	-0.0613	0.1767	0.0587	0.0265	0.1883	-0.0263	0.1322	76.4237	85.2185	45.623
63	8.1672	-1.997	2.1577	0.7539	-0.1196	3.6931	-0.0505	0.6596	0.6256	-0.0481	0.1706	-0.1263	-0.1888	0.6069	0.1522	0.228	-0.002	-0.0364	0.0466	0.0787	0.2262	79.2153	88.9064	32.0574
64	2.9647	-0.3342	3.0766	0.6066	-1.0444	3.9973	-0.1793	0.2684	0.0649	-0.1379	0.0542	-0.1091	0.0336	0.1638	0.0547	0.2462	-0.0539	0.047	0.1605	-0.025	0.1137	74.1516	97.8612	43.1768
65	3.3909	-0.9385	3.4281	0.8357	-0.8819	4.4048	0.0545	-0.1832	-0.1663	0.045	0.0605	0.0196	-0.0474	-0.1619	0.05	0.2187	0.0354	0.0205	0.1211	0.004	0.0914	83.7449	95.1736	60.642

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 6 through 49 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 50 through 82 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 83 through 96 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 97 through 138 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 139 through 184 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 6 through 49 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 50 through 77 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 78 through 87 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 88 through 138 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 139 through 184 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 6 through 49 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 50 through 87 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 88 through 138 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 139 through 184 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 6 through 14 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 15 through 49 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 50 through 76 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 77 through 91 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 92 through 124 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 125 through 138 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 139 through 184 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 6 through 14 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 15 through 49 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 50 through 76 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 77 through 91 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 92 through 138 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 139 through 159 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 160 through 184 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 6 through 14 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 15 through 49 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 50 through 77 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 78 through 87 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 88 through 96 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 97 through 124 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 125 through 138 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 139 through 184 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 6 through 42 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 43 through 76 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 77 through 91 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 92 through 159 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 160 through 184 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 6 through 49 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 50 through 87 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 88 through 138 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 139 through 184 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 6 through 49 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 50 through 76 )
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 77 through 91 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 92 through 138 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 139 through 184 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 6 through 42 )
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 43 through 77 )
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 78 through 96 )
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 97 through 138 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 139 through 184 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 6 through 49 )
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 50 through 76 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 77 through 91 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 92 through 138 )
60	X-RAY DIFFRACTION	60	chain 'K' and (resid 139 through 184 )
61	X-RAY DIFFRACTION	61	chain 'L' and (resid 6 through 49 )
62	X-RAY DIFFRACTION	62	chain 'L' and (resid 50 through 76 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 77 through 91 )
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 92 through 138 )
65	X-RAY DIFFRACTION	65	chain 'L' and (resid 139 through 184 )

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