PDB-5cwf: Crystal structure of de novo designed helical repeat protein DHR8

ID or keywords:

Entry

Database: PDB / ID: 5cwf

Title

Crystal structure of de novo designed helical repeat protein DHR8

Components

Designed helical repeat protein

Keywords

DE NOVO PROTEIN / helical repeat protein

Biological species

synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.8 Å

Authors

Bhabha, G. / Ekiert, D.C.

Citation

Journal: Nature / Year: 2015
Title: Exploring the repeat protein universe through computational protein design.
Authors: Brunette, T.J. / Parmeggiani, F. / Huang, P.S. / Bhabha, G. / Ekiert, D.C. / Tsutakawa, S.E. / Hura, G.L. / Tainer, J.A. / Baker, D.

History

Deposition	Jul 28, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 16, 2015	Provider: repository / Type: Initial release
Revision 1.1	Dec 30, 2015	Group: Database references
Revision 1.2	Jan 6, 2016	Group: Database references
Revision 1.3	Mar 6, 2024	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 / citation / database_2 / pdbx_struct_conn_angle / pdbx_struct_oper_list / struct_conn / struct_ncs_dom_lim Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_alt_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_alt_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_alt_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _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.ptnr1_symmetry / _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 / _struct_conn.ptnr2_symmetry / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5cwf.cif.gz	422.5 KB	Display	PDBx/mmCIF format
PDB format	pdb5cwf.ent.gz	354.7 KB	Display	PDB format
PDBx/mmJSON format	5cwf.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5cwf_validation.pdf.gz	449 KB	Display	wwPDB validaton report
Full document	5cwf_full_validation.pdf.gz	453.2 KB	Display
Data in XML	5cwf_validation.xml.gz	28.3 KB	Display
Data in CIF	5cwf_validation.cif.gz	42.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cw/5cwf ftp://data.pdbj.org/pub/pdb/validation_reports/cw/5cwf	HTTPS FTP

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Related structure data

Related structure data	5cwbC 5cwcC 5cwdC 5cwgC 5cwhC 5cwiC 5cwjC 5cwkC 5cwlC 5cwmC 5cwnC 5cwoC 5cwpC 5cwqC C: citing same article (ref.)
Similar structure data	5a0s-1 1v6p-d 4tki-2 5laa-1 6r54-2 4fzo-d 2g8v-d 4tkf-1 7ckj-d 5zqo-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)

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: Designed helical repeat protein

B: Designed helical repeat protein

C: Designed helical repeat protein

D: Designed helical repeat protein

hetero molecules

86.8 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Designed helical repeat protein

hetero molecules

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

2

B: Designed helical repeat protein

hetero molecules

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

3

C: Designed helical repeat protein

hetero molecules

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

4

D: Designed helical repeat protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	75.690, 76.360, 133.140
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P2₁2₁2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain A
2	1	chain B
3	1	chain C
4	1	chain D

NCS domain segments:

Component-ID: 1 / Ens-ID: 1

Dom-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	MET	MET	ASP	ASP	chain A	A	A	1 - 177	1 - 177
2	ASP	ASP	ASN	ASN	chain B	B	B	3 - 180	3 - 180
3	ASP	ASP	GLU	GLU	chain C	C	C	3 - 179	3 - 179
4	MET	MET	ALA	ALA	chain D	D	D	1 - 176	1 - 176

#1: Protein	Designed helical repeat protein Mass: 21375.090 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Plasmid: pET21_NESG / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
#2: Chemical	... ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 32 / Source method: obtained synthetically / Formula: Ca
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 365 / 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: 2.25 Å³/Da / Density % sol: 45.33 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 0.19 M Calcium chloride, 0.095 M HEPES, pH 7.5, 26.6% (v/v) PEG 400, 5% (v/v) Glycerol

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ALS

/ Beamline: 8.3.1 / Wavelength: 1.111 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 6, 2013

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1.111 Å / Relative weight: 1

Reflection

Resolution: 1.8→50 Å / Num. obs: 72203 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 7.1 % / B_iso Wilson estimate: 30.44 Å² / R_merge F obs: 0.999 / R_merge(I) obs: 0.089 / R_rim(I) all: 0.096 / Χ²: 0.99 / Net I/σ(I): 12.11 / Num. measured all: 512567

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Highest resolution (Å)	Redundancy (%)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
1.8-1.85		7.2	0.478	1.848	1.07	38070	5262	5260	1.992	100
1.85-1.9			0.644	1.405	1.46	37240	5139	5135	1.514	99.9
1.9-1.95			0.739	1.063	1.96	36201	4989	4987	1.145	100
1.95-2.01			0.841	0.76	2.74	35581	4892	4892	0.818	100
2.01-2.08			0.897	0.541	3.89	34233	4707	4707	0.583	100
2.08-2.15			0.932	0.411	5.02	33283	4562	4562	0.442	100
2.15-2.23			0.963	0.301	6.83	32252	4436	4435	0.325	100
2.23-2.32			0.973	0.24	8.44	30768	4251	4247	0.259	99.9
2.32-2.43			0.982	0.188	10.46	29469	4073	4072	0.202	100
2.43-2.55			0.988	0.154	12.46	28168	3923	3922	0.166	100
2.55-2.68			0.989	0.138	13.8	26660	3724	3722	0.148	99.9
2.68-2.85			0.991	0.117	15.98	25080	3543	3543	0.126	100
2.85-3.04			0.996	0.087	19.68	23253	3332	3332	0.094	100
3.04-3.29			0.996	0.071	23.85	21162	3108	3108	0.077	100
3.29-3.6			0.997	0.059	27.9	19121	2883	2880	0.064	99.9
3.6-4.02			0.997	0.051	31.08	16649	2614	2611	0.056	99.9
4.02-4.65			0.998	0.044	34.55	15518	2315	2314	0.047	100
4.65-5.69			0.999	0.043	32.94	13581	1993	1992	0.047	99.9
5.69-8.05			0.999	0.035	33.49	10612	1573	1572	0.038	99.9
	8.05		0.999	0.027	34.85	5666	938	910	0.03	97

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
Blu-Ice		data collection
XDS		data reduction
XSCALE		data scaling
PHASER		phasing
Coot		model building
PHENIX	(phenix.refine: 1.9_1692)	refinement
PDB_EXTRACT	3.15	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.8→44.38 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.66 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2204	3591	4.98 %	RANDOM
R_work	0.1935	68561	-	-
obs	0.1949	72152	99.92 %	-

Solvent computation

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

Displacement parameters

B_iso max: 229.64 Å² / B_iso mean: 47.0989 Å² / B_iso min: 16.56 Å²

Refinement step

Cycle: final / Resolution: 1.8→44.38 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5338	0	32	366	5736
B_iso mean	-	-	36.62	41.3	-
Num. residues	-	-	-	-	704

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	5537
X-RAY DIFFRACTION	f_angle_d	1.018	7444
X-RAY DIFFRACTION	f_chiral_restr	0.041	877
X-RAY DIFFRACTION	f_plane_restr	0.005	1018
X-RAY DIFFRACTION	f_dihedral_angle_d	12.679	2206

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	3897	X-RAY DIFFRACTION	6.832	TORSIONAL
1	2	B	3897	X-RAY DIFFRACTION	6.832	TORSIONAL
1	3	C	3897	X-RAY DIFFRACTION	6.832	TORSIONAL
1	4	D	3897	X-RAY DIFFRACTION	6.832	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 26

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.8-1.8238	0.3578	129	0.3138	2605	2734	100
1.8238-1.8488	0.3224	145	0.296	2605	2750	100
1.8488-1.8752	0.2568	135	0.2783	2578	2713	100
1.8752-1.9032	0.3141	126	0.2676	2621	2747	100
1.9032-1.9329	0.2739	144	0.2564	2573	2717	100
1.9329-1.9646	0.262	139	0.2497	2639	2778	100
1.9646-1.9985	0.2994	136	0.222	2591	2727	100
1.9985-2.0348	0.2439	137	0.2204	2614	2751	100
2.0348-2.0739	0.2628	136	0.2065	2615	2751	100
2.0739-2.1163	0.2267	141	0.1983	2613	2754	100
2.1163-2.1623	0.1981	141	0.1861	2620	2761	100
2.1623-2.2126	0.2143	133	0.1848	2602	2735	100
2.2126-2.2679	0.2278	135	0.1886	2601	2736	100
2.2679-2.3292	0.2376	140	0.1895	2640	2780	100
2.3292-2.3978	0.23	138	0.1809	2631	2769	100
2.3978-2.4752	0.209	144	0.1788	2626	2770	100
2.4752-2.5636	0.2189	135	0.1737	2637	2772	100
2.5636-2.6662	0.2324	136	0.1824	2615	2751	100
2.6662-2.7876	0.2114	141	0.1919	2645	2786	100
2.7876-2.9345	0.2243	137	0.1939	2646	2783	100
2.9345-3.1183	0.2358	138	0.1813	2653	2791	100
3.1183-3.359	0.2199	142	0.1858	2663	2805	100
3.359-3.6969	0.2128	135	0.1719	2673	2808	100
3.6969-4.2315	0.1819	142	0.1652	2696	2838	100
4.2315-5.3298	0.1989	138	0.1781	2721	2859	100
5.3298-44.3935	0.2174	148	0.2292	2838	2986	99

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	1.4127	1.1156	-0.7388	1.1496	-0.0697	1.5857	0.2399	0.0682	0.664	0.2693	-0.0907	-0.088	-0.4223	-0.1153	0.8583	0.3134	-0.0102	0.0311	0.1369	-0.0594	0.502	12.6302	54.1861	111.0971
2	0.8014	-0.2033	-0.3594	0.364	-0.1614	0.3325	0.1994	-0.2033	0.0851	0.1094	0.0454	-0.0801	0.1597	-0.1471	0.0038	0.1937	0.0139	0.0046	0.2627	-0.0569	0.3036	9.8447	46.3356	118.2035
3	0.4246	-0.2717	-0.0708	0.5175	-0.1623	0.1369	-0.115	0.153	0.6516	0.1154	0.0894	0.1671	-0.2361	0.5781	-0.0791	0.2651	-0.0571	0.0141	0.3523	-0.0716	0.3286	22.8877	49.1096	116.4698
4	1.4956	-0.6589	-0.2668	0.3958	-0.1498	0.6783	0.1257	-0.0581	0.3667	0.067	-0.1632	0.0574	-0.034	0.2186	-0.0057	0.2303	-0.0438	0.004	0.3618	-0.0643	0.3054	21.3565	40.5242	117.7416
5	0.4241	-0.4951	0.2309	1.137	0.3677	0.9186	-0.004	0.1123	-0.1416	0.1711	0.0831	0.1465	0.3025	-0.5045	0.0044	0.1842	-0.0179	-0.0116	0.4549	-0.015	0.258	21.3466	32.725	114.0658
6	0.7268	-0.0195	0.3053	0.8327	-0.0236	0.1985	0.1153	-0.363	-0.0201	0.348	-0.1908	-0.1571	-0.1651	1.0065	-0.0001	0.2849	-0.0638	-0.0055	0.5587	-0.0644	0.3253	32.0708	34.23	121.9722
7	0.2674	-0.0625	0.2902	0.5993	0.2354	0.772	-0.2272	0.1988	-0.6409	-0.0874	-0.1069	-0.6468	0.8624	0.2481	-0.0939	0.3834	-0.0252	-0.0036	0.4658	-0.0884	0.4478	27.803	25.7331	115.9661
8	0.0812	-0.0896	0.0187	0.0894	-0.0422	0.01	0.0253	0.0374	-0.0034	-0.0378	0.0697	0.064	0.036	0.1137	0.3517	0.9489	0.6523	-0.461	0.3093	-0.0326	0.5872	20.5844	-0.5671	110.7216
9	0.6973	-0.3646	0.3036	0.7335	0.2804	0.8262	0.1404	-0.1888	-0.4073	-0.2933	-0.0911	-0.2183	0.7313	0.453	0.7793	0.4539	0.1386	-0.0175	0.357	0.0968	0.3384	18.6467	5.4139	118.4965
10	0.3672	-0.1232	-0.305	0.264	0.1207	0.2711	0.1244	-0.074	-0.0753	-0.1964	-0.004	-0.208	0.1694	0.7306	-0.0088	0.3895	0.0901	0.0368	0.4188	0.0271	0.3433	19.4671	14.133	114.822
11	0.9629	-0.3399	0.3371	0.1433	-0.0476	0.3936	-0.0028	-0.4964	-0.411	-0.1309	0.1412	0.1641	0.101	-0.2883	0.0409	0.3	0.0202	-0.0341	0.2747	0.0954	0.3184	8.0579	12.0378	121.4674
12	0.1662	-0.1193	0.0101	1.0021	-0.5396	0.302	-0.0977	0.0283	0.1752	0.0188	-0.1142	-0.1127	-0.0727	0.6299	-0	0.3308	0.0146	-0.0335	0.325	0.0118	0.2993	13.6414	20.993	114.5685
13	0.2111	-0.1549	0.1584	0.604	0.3783	0.5668	-0.1883	-0.391	-0.0682	0.3555	-0.0601	0.4415	0.2002	-0.3937	-0.1815	0.3143	0.0283	0.0118	0.3029	0.0704	0.344	4.5851	20.2074	124.4235
14	0.8222	-0.2562	-0.332	0.2942	0.0058	0.3059	0.016	-0.0686	-0.1703	0.1078	0.0519	0.0694	-0.1559	0.2821	0.0056	0.2814	0.0356	-0.0667	0.2613	-0.0168	0.2552	8.4681	29.0451	120.5916
15	0.9854	-0.7461	-1.059	0.5602	0.8292	1.6996	0.1024	-1.305	0.6328	0.1576	0.3822	-0.1433	0.0609	-0.2653	0.1846	0.4565	0.1243	-0.1457	1.0199	-0.0994	0.6835	39.7602	19.3259	89.0426
16	1.889	0.3124	1.3028	1.6677	0.4293	0.9237	-0.469	0.3396	-0.4543	-0.5203	-0.1494	-0.2485	0.5197	0.6554	-1.0371	0.3929	0.2105	0.141	0.4155	0.0083	0.4343	33.0257	15.2057	81.9107
17	0.4383	0.0758	0.6025	1.9287	-0.0578	0.8966	0.0549	-0.4215	0.5438	-0.3969	0.1383	-0.4243	0.2232	1.0598	0.0474	0.301	0.1273	0.0758	0.4758	-0.0132	0.4847	34.9511	27.381	81.0713
18	0.8827	-0.5198	-0.3311	0.4753	0.0636	0.2332	-0.1673	-0.0694	-0.3112	-0.1891	-0.1736	-0.3015	0.6253	0.1821	-0.0322	0.3643	0.0533	0.0513	0.3542	0.0308	0.3072	25.502	19.8746	86.3026
19	0.8404	-0.2106	-0.1011	0.0903	0.1054	1.1692	0.0327	0.1143	0.3319	-0.4154	-0.1706	-0.7119	-0.3714	0.4648	-0.6938	0.358	0.0365	0.137	0.2963	0.0605	0.3662	27.0307	31.2893	78.2275
20	0.6224	-0.3264	0.0662	0.2431	0.0824	0.4427	-0.1565	-0.133	-0.0715	0.1241	-0.2104	0.2825	0.4783	-0.2591	-0.0089	0.254	0.0379	-0.0003	0.2611	-0.0194	0.2279	17.8704	25.1344	84.9848
21	0.4864	-0.1961	0.2635	0.6248	-0.2808	0.333	0.065	0.2676	0.4463	-0.35	-0.4957	-0.065	-0.1729	-0.0433	-0.1356	0.3443	0.0797	0.0654	0.2941	0.0251	0.3763	18.6559	34.3544	75.0779
22	0.603	0.0116	0.0129	0.5986	-0.5109	0.455	0.2319	0.3839	0.0524	-0.2486	0.2728	-0.2364	0.145	0.028	0.2383	0.2851	0.0108	-0.0229	0.3512	-0.0914	0.2585	10.0543	30.0663	79.5543
23	0.7135	0.1987	-0.3279	0.3886	-0.1164	0.4592	-0.1702	0.1476	0.3179	0.1354	-0.2373	1.1335	-0.0241	-0.2452	-0.0096	0.2398	-0.0044	-0.0055	0.2468	-0.0421	0.4503	-15.1706	24.5707	88.1028
24	0.2577	-0.3167	-0.1223	0.706	-0.096	0.2027	-0.0417	0.1657	0.1406	-0.0111	0.1536	0.2282	-0.064	0.1087	-0.0001	0.2282	-0.025	-0.0506	0.2319	0.0114	0.28	-7.0444	27.9134	81.858
25	0.5333	0.2628	-0.3972	0.3689	-0.2887	0.3342	0.0555	-0.0692	0.015	0.1687	-0.0731	0.4223	0.4756	-0.1149	-0.0263	0.3725	-0.0334	-0.0734	0.2117	-0.0414	0.2684	-9.163	15.1886	83.656
26	0.3298	-0.4879	-0.0199	2.378	-0.004	0.3243	-0.0734	0.0429	0.0529	-0.0259	0.0786	0.2126	-0.0231	0.0361	-0.0001	0.2927	-0.0036	-0.0292	0.211	-0.0248	0.2356	1.7281	16.2412	82.736
27	0.5812	-0.0282	-0.0193	0.265	0.3176	0.4867	-0.1407	0.2796	-0.336	-0.4444	0.1423	-0.082	0.7941	0.0824	0.0456	0.507	-0.0295	-0.0011	0.1997	-0.0509	0.2447	6.3558	6.0074	77.7618
28	0.3021	0.2861	0.0434	0.2984	0.2004	0.6536	-0.1678	-0.0388	-0.5412	0.2104	0.1347	-0.4176	0.4441	0.6337	0.0389	0.4574	0.0107	-0.0476	0.4277	0.0081	0.3688	14.2105	10.9648	84.6469

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 1:21 )	A	1 - 21
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 22:44 )	A	22 - 44
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 45:67 )	A	45 - 67
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 68:111 )	A	68 - 111
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 112:134 )	A	112 - 134
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 135:156 )	A	135 - 156
7	X-RAY DIFFRACTION	7	( CHAIN A AND RESID 157:177 )	A	157 - 177
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 3:24 )	B	3 - 24
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 25:65 )	B	25 - 65
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 66:89 )	B	66 - 89
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 90:111 )	B	90 - 111
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 112:134 )	B	112 - 134
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 135:156 )	B	135 - 156
14	X-RAY DIFFRACTION	14	( CHAIN B AND RESID 157:180 )	B	157 - 180
15	X-RAY DIFFRACTION	15	( CHAIN C AND RESID 3:24 )	C	3 - 24
16	X-RAY DIFFRACTION	16	( CHAIN C AND RESID 25:44 )	C	25 - 44
17	X-RAY DIFFRACTION	17	( CHAIN C AND RESID 45:65 )	C	45 - 65
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID 66:89 )	C	66 - 89
19	X-RAY DIFFRACTION	19	( CHAIN C AND RESID 90:111 )	C	90 - 111
20	X-RAY DIFFRACTION	20	( CHAIN C AND RESID 112:134 )	C	112 - 134
21	X-RAY DIFFRACTION	21	( CHAIN C AND RESID 135:156 )	C	135 - 156
22	X-RAY DIFFRACTION	22	( CHAIN C AND RESID 157:179 )	C	157 - 179
23	X-RAY DIFFRACTION	23	( CHAIN D AND RESID 1:21 )	D	1 - 21
24	X-RAY DIFFRACTION	24	( CHAIN D AND RESID 22:44 )	D	22 - 44
25	X-RAY DIFFRACTION	25	( CHAIN D AND RESID 45:67 )	D	45 - 67
26	X-RAY DIFFRACTION	26	( CHAIN D AND RESID 68:134 )	D	68 - 134
27	X-RAY DIFFRACTION	27	( CHAIN D AND RESID 135:156 )	D	135 - 156
28	X-RAY DIFFRACTION	28	( CHAIN D AND RESID 157:176 )	D	157 - 176

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