PDB-5hcf: T. cruzi calreticulin globular domain

ID or keywords:

Entry

Database: PDB / ID: 5hcf

Title

T. cruzi calreticulin globular domain

Components

Calreticulin, putative,Calreticulin, putative

Keywords

CHAPERONE / legume lectin fold /

chagas disease

Function / homology

Function and homology information

unfolded protein binding /

protein folding /

endoplasmic reticulum lumen /

calcium ion binding
Similarity search - Function

Biological species

Trypanosoma cruzi (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.451 Å

Authors

Moreau, C.P. / Gaboriaud, C.

Funding support

France, 1items

Citation

Journal: IUCrJ / Year: 2016
Title: Structures of parasite calreticulins provide insights into their flexibility and dual carbohydrate/peptide-binding properties.
Authors: Moreau, C. / Cioci, G. / Iannello, M. / Laffly, E. / Chouquet, A. / Ferreira, A. / Thielens, N.M. / Gaboriaud, C.

History

Deposition	Jan 4, 2016	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Aug 31, 2016	Provider: repository / Type: Initial release
Revision 1.1	Nov 9, 2016	Group: Database references
Revision 1.2	Dec 21, 2016	Group: Database references
Revision 1.3	Aug 30, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Jul 29, 2020	Group: Data collection / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name Description: Carbohydrate remediation / Provider: repository / Type: Remediation

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5hcf.cif.gz	641.5 KB	Display	PDBx/mmCIF format
PDB format	pdb5hcf.ent.gz	540.5 KB	Display	PDB format
PDBx/mmJSON format	5hcf.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/hc/5hcf ftp://data.pdbj.org/pub/pdb/validation_reports/hc/5hcf	HTTPS FTP

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Related structure data

Related structure data	5hcaC 5hcbC 5lk5C C: citing same article (ref.)
Similar structure data	2fl3-d 3a4u-d 1l5m-d 2fkc-2 2pso-2 1q87-2 4g8x-1 2pso-3 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

5hcaC

5hcbC

5lk5C

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	#32 - Aug 2002 Chaperones similarity (1) #4 - Apr 2000 Collagen similarity (1) #198 - Jun 2016 Beta-galactosidase similarity (1) #75 - Mar 2006 Tissue Factor similarity (1) #77 - May 2006 Glucose Oxidase similarity (1) #116 - Aug 2009 Sulfotransferases similarity (1)

Deposited unit

A: Calreticulin, putative,Calreticulin, putative

B: Calreticulin, putative,Calreticulin, putative

C: Calreticulin, putative,Calreticulin, putative

D: Calreticulin, putative,Calreticulin, putative

E: Calreticulin, putative,Calreticulin, putative

F: Calreticulin, putative,Calreticulin, putative

hetero molecules

188 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Calreticulin, putative,Calreticulin, putative

hetero molecules

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

2

B: Calreticulin, putative,Calreticulin, putative

hetero molecules

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

3

C: Calreticulin, putative,Calreticulin, putative

hetero molecules

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

4

D: Calreticulin, putative,Calreticulin, putative

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

5

E: Calreticulin, putative,Calreticulin, putative

hetero molecules

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

6

F: Calreticulin, putative,Calreticulin, putative

hetero molecules

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

Unit cell

Length a, b, c (Å)	79.300, 79.380, 85.080
Angle α, β, γ (deg.)	95.57, 98.69, 119.86
Int Tables number	1
Space group name H-M	P1

#1: Protein

Calreticulin, putative,Calreticulin, putative /

Mass: 31163.006 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Trypanosoma cruzi (strain CL Brener) (eukaryote)
Gene: Tc00.1047053510685.10 / Plasmid: pJexpress411 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q4CPZ0

#2: Chemical

ChemComp-ACY / ACETIC ACID /

Acetic acid

Mass: 60.052 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₄O₂

#3: Chemical

ChemComp-CL / CHLORIDE ION /

Chloride

Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl

#4: Sugar

ChemComp-BGC / beta-D-glucopyranose /

Glucose

Type: D-saccharide, beta linking / Mass: 180.156 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C₆H₁₂O₆

#5: Water

ChemComp-HOH / water /

Water

Mass: 18.015 Da / Num. of mol.: 50 / 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: 2.41 Å³/Da / Density % sol: 48.87 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 40% PEG 4000, 0.2M sodium acetate, 0.1 M Tris-HCl. 1 M Glucose added to the drop (ratio 1 (protein) / 1 (reservoir)/ 1 Glucose)

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.97625 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Mar 6, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97625 Å / Relative weight: 1
Reflection	Resolution: 2.45→82 Å / Num. obs: 58978 / % possible obs: 92 % / Redundancy: 2.1 % / R_sym value: 0.083 / Net I/σ(I): 7.14
Reflection shell	Resolution: 2.45→2.6 Å / Redundancy: 2.1 % / Mean I/σ(I) obs: 1.58 / R_sym value: 0.522 / % possible all: 86.6

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Processing

Software

Name	Version	Classification
PHENIX	dev_1839	refinement
PHASER		phasing
Coot		model building
XDS		data reduction
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.451→47.699 Å / SU ML: 0.39 / Cross valid method: FREE R-VALUE / σ(F): 1.98 / Phase error: 29.7 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2566	2985	5.06 %
R_work	0.2229	-	-
obs	0.2246	58952	92.09 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.451→47.699 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12721	0	46	50	12817

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	13284
X-RAY DIFFRACTION	f_angle_d	0.837	17950
X-RAY DIFFRACTION	f_dihedral_angle_d	14.347	4969
X-RAY DIFFRACTION	f_chiral_restr	0.035	1880
X-RAY DIFFRACTION	f_plane_restr	0.003	2326

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 (%)
2.4505-2.4907	0.4082	123	0.3332	2001	X-RAY DIFFRACTION	69
2.4907-2.5336	0.3665	173	0.3226	2657	X-RAY DIFFRACTION	95
2.5336-2.5797	0.341	140	0.3139	2772	X-RAY DIFFRACTION	94
2.5797-2.6293	0.3315	142	0.3055	2720	X-RAY DIFFRACTION	94
2.6293-2.683	0.3562	141	0.3159	2693	X-RAY DIFFRACTION	93
2.683-2.7413	0.3346	125	0.3109	2765	X-RAY DIFFRACTION	93
2.7413-2.8051	0.3512	138	0.3023	2663	X-RAY DIFFRACTION	93
2.8051-2.8752	0.3507	140	0.3029	2680	X-RAY DIFFRACTION	93
2.8752-2.953	0.3239	148	0.2866	2699	X-RAY DIFFRACTION	92
2.953-3.0398	0.3486	137	0.2764	2550	X-RAY DIFFRACTION	88
3.0398-3.1379	0.2912	135	0.2759	2733	X-RAY DIFFRACTION	94
3.1379-3.2501	0.3013	156	0.2552	2693	X-RAY DIFFRACTION	94
3.2501-3.3802	0.2772	171	0.2409	2660	X-RAY DIFFRACTION	93
3.3802-3.5339	0.2537	132	0.2221	2728	X-RAY DIFFRACTION	93
3.5339-3.7202	0.2447	165	0.2083	2653	X-RAY DIFFRACTION	92
3.7202-3.9532	0.203	145	0.1877	2638	X-RAY DIFFRACTION	91
3.9532-4.2582	0.1963	151	0.1759	2682	X-RAY DIFFRACTION	94
4.2582-4.6864	0.1729	127	0.1592	2803	X-RAY DIFFRACTION	95
4.6864-5.3638	0.1973	140	0.1603	2706	X-RAY DIFFRACTION	94
5.3638-6.7547	0.2229	140	0.2013	2712	X-RAY DIFFRACTION	94
6.7547-47.7083	0.2498	116	0.207	2759	X-RAY DIFFRACTION	94

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	0.3991	-0.4583	-0.7938	2.8731	-0.6059	2.6804	0.717	-0.4251	0.5149	1.1085	-0.4142	1.1816	0.0592	-0.5358	-0.1726	0.5439	-0.0429	0.2572	0.49	-0.0853	0.5504	-6.6924	17.2229	-7.625
2	2.3482	-1.0729	0.2114	3.6071	-0.9256	3.3404	-0.1234	-0.4512	0.0154	0.4805	0.0161	0.6537	0.0142	-0.1699	0.2307	0.327	-0.1316	0.1079	0.4708	-0.0714	0.3805	-9.6746	4.6645	-10.2283
3	2.8171	0.827	-1.0728	2.3576	-0.3052	2.171	0.1819	-0.2024	0.1907	0.3041	-0.2189	0.3032	-0.0829	-0.1984	0.0037	0.3518	0.0237	0.056	0.3881	-0.0461	0.2749	-1.9284	11.963	-15.6465
4	2.0697	0.4252	-0.6748	3.0328	0.6023	1.075	0.0465	0.3434	0.253	-0.3057	-0.2026	0.0024	-0.0428	-0.2972	0.1871	0.2894	0.0029	0.0036	0.3605	0.0152	0.2862	1.6027	14.3323	-24.9263
5	2.9101	1.4135	-0.5206	6.3563	-1.562	4.9269	0.2944	0.0314	-0.4877	-0.0099	-0.1288	-0.1525	-0.0325	-0.0909	-0.1272	0.3048	0.0083	-0.0351	0.2352	0.0117	0.382	11.0101	3.2889	-18.3649
6	0.9972	0.7398	-0.8393	2.3704	-1.4457	1.2818	0.0056	-0.2297	0.0743	0.0983	-0.2258	-0.3727	0.1533	0.2588	0.2062	0.3388	-0.0529	-0.0327	0.3292	-0.0041	0.3584	18.007	19.3484	-23.5461
7	1.4272	-0.1042	-0.1476	1.6601	-0.2435	1.1067	-0.0383	0.3461	0.3344	0.115	0.0469	0.3434	-0.3402	-0.147	0.035	0.2893	-0.0076	0.0273	0.3412	-0.0031	0.4104	3.754	22.6521	-22.0206
8	2.0602	1.0748	-0.3601	2.566	0.4421	1.7557	0.4485	-0.6754	0.1433	1.0681	-0.4425	-0.0165	0.1796	-0.0212	-0.1154	0.4922	-0.0389	-0.0057	0.3988	0.0133	0.2872	4.4637	12.4324	-6.0921
9	3.0936	-1.0998	-0.892	5.1272	-1.7826	4.2947	-0.1508	-0.1487	-0.3215	0.3371	0.2767	0.0301	1.0458	-0.3917	-0.0975	0.8106	-0.1593	-0.0414	0.7053	0.0747	0.3414	4.055	-8.0369	-0.7627
10	2.2575	-2.1747	-1.3439	6.1816	-0.0297	2.3226	-0.9611	-0.8898	1.2607	1.9882	1.4551	-1.4431	-0.2889	0.6735	-0.315	0.6609	0.0791	-0.3559	0.4743	-0.2161	0.8426	45.7814	37.9016	-7.1335
11	3.5521	-0.5741	-1.0604	3.4819	-0.8135	3.8397	-0.4966	-0.4634	0.796	0.2174	0.3322	-0.4726	-0.6403	0.1263	0.3257	0.5242	0.0097	-0.1945	0.3994	-0.1917	0.6927	36.5453	46.6868	-9.8121
12	0.5561	0.6321	0.0399	0.6265	0.4118	2.1789	-0.1311	-0.1908	0.4492	0.4492	0.1559	-0.4744	-0.216	0.4465	-0.097	0.3761	0.0528	-0.1406	0.4412	-0.1351	0.617	43.4747	36.5601	-15.1019
13	1.9662	-1.6761	-0.32	5.0063	0.041	2.5599	-0.2989	-0.1695	0.3922	0.4868	0.1658	-0.2629	-0.0818	-0.0186	0.0893	0.3405	-0.0116	-0.0391	0.2452	-0.0204	0.3187	33.2167	36.0368	-15.2426
14	2.5489	-1.0635	0.5318	1.4862	0.6088	0.9358	-0.2906	0.3704	0.51	-0.1683	0.1062	-0.5353	-0.3518	0.3244	0.0375	0.3677	-0.0671	0.0303	0.3467	-0.006	0.4675	41.8026	35.6791	-23.2265
15	2.8927	-1.5849	0.8656	2.3291	-0.2339	0.1591	-0.2826	1.0003	-0.1804	-0.13	-0.0586	0.0147	0.2657	-0.1742	0.0359	0.3566	-0.0617	-0.0129	0.3442	-0.013	0.2941	37.1974	26.7196	-27.131
16	3.0899	-1.8099	-0.6224	1.4505	0.0192	1.4878	0.0073	0.0422	0.0514	0.4262	-0.1645	0.0822	0.0137	-0.3629	0.0952	0.3505	-0.0303	0.0218	0.2586	0.0046	0.3195	25.1409	29.5697	-18.4289
17	0.5041	-1.324	-0.5252	2.5833	1.8279	1.6999	-0.2399	0.0373	-0.2239	0.4286	-0.0463	0.4201	0.3755	-0.105	0.372	0.2659	0.0043	0.0355	0.2579	0.0003	0.3929	35.4354	15.5965	-23.2497
18	1.5208	-1.5092	0.111	3.0034	1.0674	0.7151	-0.2939	-0.248	0.3506	0.3177	0.3622	-0.3838	-0.0731	0.27	-0.0381	0.35	-0.0352	-0.0532	0.3037	-0.0039	0.377	42.1125	30.0977	-17.4662
19	1.0773	0.6052	2.6737	0.3515	1.5339	6.2537	-0.6394	-0.7843	-0.2125	1.1269	0.4182	0.2059	0.0554	0.0912	0.0078	0.7512	0.2384	0.0521	0.5496	0.0009	0.2697	35.2231	26.0461	-1.0378
20	2.1081	0.1003	-1.1751	3.7846	1.6324	8.8306	-0.1272	-0.1924	1.2187	0.2061	-0.2867	0.6566	-0.4512	-1.1086	0.5851	0.7492	0.3066	0.0382	0.8078	0.0122	0.7279	18.5113	41.0249	-0.5965
21	6.0197	0.6778	0.9501	2.9665	0.7018	4.8874	-0.2147	1.9485	1.8655	-0.5643	0.1276	0.2075	-0.8156	-0.0148	0.0528	0.5233	0.0458	-0.0078	0.5646	0.2779	0.539	-2.0294	20.0558	-63.5596
22	3.0889	-0.202	-0.9861	3.4786	0.6798	4.0344	0.248	0.6145	0.5281	-0.3023	-0.0752	-0.6657	-0.6373	0.2244	-0.1134	0.3402	-0.0329	-0.0111	0.4892	0.1668	0.471	10.2669	16.4489	-60.938
23	2.0691	0.4173	0.2059	1.4224	-0.304	1.5727	0.0909	0.5589	0.4722	-0.0948	-0.175	-0.134	-0.2869	0.2284	0.1567	0.3867	-0.0189	-0.0087	0.3652	0.0928	0.294	0.3975	12.8754	-55.5862
24	3.9473	-0.67	-0.0072	2.6822	0.1827	1.6205	-0.0444	-0.059	0.0395	0.2932	-0.0828	0.2224	-0.1864	0.016	0.0559	0.2439	-0.0421	-0.0039	0.2352	0.0163	0.2301	-2.3446	8.1041	-47.8146
25	2.6431	-0.1265	-1.3227	-0.0978	0.029	2.6034	-0.2553	0.1474	-0.5236	-0.0039	-0.0053	0.1421	0.309	0.1213	0.2025	0.3333	-0.0166	0.0334	0.2888	-0.037	0.3554	-15.9849	-0.4833	-47.9322
26	4.0218	-0.1343	-0.1177	1.1925	-1.1176	1.3015	0.1884	0.7995	0.3641	-0.22	-0.1476	-0.0148	-0.1225	-0.0009	-0.0616	0.3571	0.0235	-0.0334	0.4031	0.0133	0.309	-6.8516	10.4799	-58.2527
27	0.8487	-0.7699	-0.0966	1.4439	-0.8632	1.1368	0.5736	0.8884	-1.0351	-1.0548	-0.5372	-0.3839	-0.1248	0.4256	0.204	0.6148	0.2135	0.006	1.1426	-0.0423	0.528	14.6335	-1.8211	-70.4225
28	0.0324	0.3165	0.2562	1.7445	-0.2705	1.9231	0.8158	0.9641	-0.4752	-1.3089	-0.8552	1.3867	-0.0706	-0.4773	0.1473	0.7866	0.1143	-0.3855	0.6377	-0.1631	0.7774	-6.5559	53.4756	-63.9264
29	1.5827	-0.1345	-1.2862	3.8136	-0.6282	3.1492	0.2764	0.4323	-0.4735	-0.8155	-0.8369	2.5286	-0.2502	-0.1105	0.3094	0.6751	0.3508	-0.5527	0.6094	0.0006	0.1806	-9.5434	66.0416	-61.1474
30	2.6826	-0.7295	0.2399	3.4072	-0.4893	2.1881	0.4004	0.3505	-0.3432	-0.5432	-0.4193	1.0124	-0.0423	-0.2042	0.0642	0.3189	0.0493	-0.1257	0.3818	-0.1104	0.3387	-1.6396	58.8549	-55.882
31	2.5053	-1.1876	0.3536	5.4942	-0.5018	1.2094	0.1361	-0.2819	-0.282	0.1657	-0.1784	0.6597	-0.0435	-0.3694	0.0307	0.2966	-0.0143	0.0415	0.3415	-0.0452	0.3934	1.5543	55.798	-46.2935
32	2.1744	-0.4967	0.5005	4.5012	-0.7585	0.3779	0.2512	0.2885	0.0081	-0.6756	-0.473	-0.3717	0.1066	0.0682	0.1747	0.3838	0.0952	0.0806	0.3541	0.0206	0.3284	12.0388	60.2693	-56.0841
33	1.5471	-1.8365	1.5627	2.4762	-1.1946	1.8531	0.1478	-0.1052	-0.0352	-0.1557	-0.234	-0.029	0.1609	0.0415	0.1704	0.3557	0.0165	0.0292	0.2488	0.0203	0.4037	17.5374	46.3917	-43.515
34	1.4982	-1.1261	0.0468	3.0869	-0.1561	1.3376	0.3143	0.138	-0.251	-0.6479	-0.5295	0.6059	0.1303	-0.213	-0.0016	0.3548	0.0304	-0.1229	0.4033	-0.1175	0.4772	-4.1967	64.3737	-55.0126
35	0.4087	0.2405	0.4709	0.2359	-0.0917	3.8439	0.4745	0.7924	-0.1791	-1.4278	-0.583	-0.1974	0.3651	0.1921	0.0001	0.7635	0.2497	-0.0688	0.5398	-0.0774	0.3918	7.9711	54.5963	-68.2353
36	2.5009	1.2159	-0.0439	5.03	-1.2538	2.7967	0.2918	0.1175	0.1145	-1.9086	-0.5435	0.3499	-0.1537	0.1682	-0.0801	1.0198	0.2303	0.0221	0.5011	-0.0366	0.4562	4.3529	78.7227	-70.5784
37	1.2898	1.0865	1.6954	0.9117	1.2286	1.9228	-1.2503	1.3984	-1.281	-1.6487	1.2219	-1.0058	0.2644	0.3709	0.0988	0.5448	-0.0469	0.4459	0.4482	-0.3407	0.8823	45.8597	32.9334	-64.3669
38	2.5722	0.9389	1.2704	2.3558	-0.3395	2.8963	-0.4308	0.4226	-0.6625	-0.4667	0.3032	-0.7361	0.2835	0.1367	0.1474	0.587	-0.1306	0.134	0.3915	-0.1339	0.7257	36.5685	24.0357	-61.6499
39	1.9913	0.022	-0.5095	1.0344	-0.0862	1.449	-0.3939	0.4409	-0.679	-0.5257	0.5285	-0.9013	0.2519	0.3159	0.0079	0.3905	-0.0199	0.1741	0.4557	-0.1268	0.5048	43.6948	34.0353	-56.3084
40	1.395	1.5492	-0.3476	3.9989	0.3735	1.0733	-0.2852	0.4404	-0.0295	-0.5635	0.3141	0.1566	0.1002	0.079	0.1017	0.4217	-0.0107	0.0308	0.3142	0.0072	0.2646	32.9459	34.3428	-55.846
41	5.2155	1.9579	0.6092	3.1701	-0.0507	0.8208	-0.0706	-0.545	-0.5876	0.0089	0.069	-0.366	0.0962	0.1523	0.0475	0.3138	-0.005	0.0079	0.3144	0.0171	0.3102	39.2943	38.2342	-46.7403
42	3.6922	1.7121	2.1802	4.1338	0.7029	3.2678	0.1404	-0.6401	-0.2085	-0.072	-0.3369	0.4017	0.1163	-0.3054	0.242	0.2474	-0.0176	0.0184	0.2882	-0.0348	0.314	25.1397	41.0558	-52.9632
43	0.148	-0.7468	0.1522	1.9347	-0.4059	0.5161	-0.3926	0.3021	0.4569	-0.4351	0.3518	0.6531	-0.1743	0.0268	0.0923	0.4183	-0.0873	-0.0773	0.3211	-0.0278	0.3331	34.5258	48.6268	-58.1322
44	0.2686	1.4344	0.6445	2.6608	2.758	2.8413	-0.2859	0.0222	0.1447	-0.3225	0.0018	0.5409	-0.3179	0.1017	0.3106	0.292	-0.0412	-0.0167	0.309	0.0014	0.3669	36.3034	59.542	-40.8352
45	1.696	1.2534	0.3715	2.4134	1.4029	1.1214	-0.1776	0.2028	-0.431	-0.2765	0.2431	-0.4526	0.0111	0.3799	-0.0301	0.3478	-0.0021	0.0652	0.3477	0.0625	0.4195	41.8766	39.6989	-52.2271
46	0.9025	-0.6521	-0.5389	0.5463	0.5865	5.6059	-0.3481	0.7141	0.4677	-1.3509	0.2792	-0.3164	-0.1694	0.1264	0.036	0.6836	-0.1931	-0.0183	0.3909	0.0508	0.2666	37.463	44.9472	-68.5149
47	2.1605	0.1932	0.0755	6.7114	0.8428	9.3627	0.0525	0.069	-1.1121	-0.0419	-0.1046	0.5633	0.606	-1.0183	0.2708	0.799	-0.2482	-0.1356	0.7454	0.131	0.6446	18.5514	29.6131	-70.6654
48	2.0914	0.9255	1.5337	0.4369	0.5579	2.2822	0.3015	-1.872	-0.8501	0.0941	-0.5292	-1.0494	0.2758	0.4286	0.161	0.5149	0.013	-0.034	0.7632	0.6592	1.0772	-1.9037	50.9625	-7.1646
49	3.3981	1.1831	-0.2382	2.7487	0.7124	3.6581	-0.1862	-1.1625	-1.6419	0.0269	-0.1347	-0.6519	-0.2503	0.8054	0.3947	0.4486	0.0765	0.0595	0.7759	0.3283	0.9238	10.3875	54.5125	-9.7239
50	2.1578	-0.5847	0.6423	1.1487	0.204	1.5367	-0.1356	-0.8024	-1.2225	0.0987	0.0143	-0.2212	0.2066	0.288	0.1077	0.3201	0.0478	-0.0048	0.4862	0.2235	0.5487	0.5663	57.9598	-15.2821
51	3.7698	0.4596	0.0472	1.9622	0.868	1.4286	-0.2004	0.0304	-1.0535	-0.3814	-0.0114	-0.1266	0.4273	0.0873	0.1723	0.364	-0.0034	0.0607	0.2631	0.0313	0.463	-2.9974	59.7122	-24.6678
52	5.2647	1.4506	0.4193	1.3031	0.9485	-0.1257	-0.0405	-0.7485	0.4193	-0.0743	-0.1335	0.1146	0.0083	-0.1839	0.1674	0.3227	0.0785	-0.01	0.498	0.0106	0.2514	-5.3155	70.4484	-15.261
53	3.7625	-1.3507	2.0642	0.4755	-1.5178	2.9893	-0.3877	0.0183	0.3299	0.0599	0.1296	0.0804	-0.4564	-0.0032	0.232	0.3452	-0.053	0.0199	0.2552	0.0141	0.3441	-19.8726	72.8264	-29.9923
54	4.1654	0.3077	-0.1025	0.6961	-0.287	0.4488	0.1092	-0.2013	-0.9437	-0.3513	0.012	-0.3123	0.4334	-0.1213	-0.0505	0.3264	0.0408	0.0044	0.284	0.0659	0.5343	-11.2758	56.7872	-21.8178
55	1.3696	0.2902	-0.6358	1.204	-0.4367	1.4357	0.0187	-2.1494	-0.8863	0.2634	-0.2612	-0.0204	-0.0121	0.4359	0.0572	0.4205	-0.0319	0.0491	1.0603	0.1706	0.3262	-3.239	63.1905	-5.6487
56	3.2076	0.7647	-1.0759	7.9717	-2.0375	3.4206	0.2572	-1.041	0.7154	0.3508	-0.6083	-1.406	-0.3572	-0.3814	0.3076	0.5329	-0.1716	-0.0413	1.2305	-0.0968	0.3815	14.5808	72.988	-0.661

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 23 through 38 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 39 through 63 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 64 through 113 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 114 through 154 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 155 through 166 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 167 through 299 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 300 through 321 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 322 through 351 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 352 through 366 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 23 through 38 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 39 through 63 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 64 through 90 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 91 through 113 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 114 through 138 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 139 through 154 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 155 through 166 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 167 through 299 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 300 through 336 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 337 through 351 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 352 through 366 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 23 through 38 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 39 through 63 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 64 through 113 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 114 through 166 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 167 through 299 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 300 through 351 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 352 through 366 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 23 through 38 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 39 through 63 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 64 through 113 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 114 through 154 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 155 through 186 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 187 through 313 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 314 through 330 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 331 through 351 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 352 through 366 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 23 through 38 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 39 through 63 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 64 through 90 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 91 through 113 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 114 through 154 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 155 through 166 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 167 through 186 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 187 through 299 )
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 300 through 330 )
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 331 through 351 )
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 352 through 366 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 23 through 38 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 39 through 63 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 64 through 113 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 114 through 154 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 155 through 186 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 187 through 299 )
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 300 through 321 )
55	X-RAY DIFFRACTION	55	chain 'F' and (resid 322 through 351 )
56	X-RAY DIFFRACTION	56	chain 'F' and (resid 352 through 366 )

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