PDB-5dzb: 6beta1 - Yorodumi

ID or keywords:

Entry

Database: PDB / ID: 5dzb

Title

6beta1

Components

6beta1

Keywords

DE NOVO PROTEIN / synthetic protein / loop design

Biological species

synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.33 Å

Authors

Kabasakal, B.V. / MacDonald, J.T. / Murray, W.W.

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2016
Title: Synthetic beta-solenoid proteins with the fragment-free computational design of a beta-hairpin extension.
Authors: MacDonald, J.T. / Kabasakal, B.V. / Godding, D. / Kraatz, S. / Henderson, L. / Barber, J. / Freemont, P.S. / Murray, J.W.

History

Deposition	Sep 25, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Aug 31, 2016	Provider: repository / Type: Initial release
Revision 1.1	Oct 12, 2016	Group: Database references
Revision 1.2	May 1, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5dzb.cif.gz	517.8 KB	Display	PDBx/mmCIF format
PDB format	pdb5dzb.ent.gz	436.9 KB	Display	PDB format
PDBx/mmJSON format	5dzb.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	5dzb_validation.pdf.gz	452 KB	Display	wwPDB validaton report
Full document	5dzb_full_validation.pdf.gz	467.2 KB	Display
Data in XML	5dzb_validation.xml.gz	44.9 KB	Display
Data in CIF	5dzb_validation.cif.gz	62 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/dz/5dzb ftp://data.pdbj.org/pub/pdb/validation_reports/dz/5dzb	HTTPS FTP

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Related structure data

Related structure data	4yc5C 4ycqC 4ydtC 4yeiC 4yfoC 5di5C 5dn0C 5dnsC 5dqaC 5draC C: citing same article (ref.)
Similar structure data	4yfo-1 6bg9-d 6fpd-1 4nn0-d 6tgz-d 3602 4ydt-1 5mw5-d 3qc5-d 4e9l-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)

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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: 6beta1

B: 6beta1

C: 6beta1

D: 6beta1

E: 6beta1

F: 6beta1

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

1

A: 6beta1

B: 6beta1

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

2

C: 6beta1

D: 6beta1

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

3

E: 6beta1

F: 6beta1

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

Unit cell

Length a, b, c (Å)	56.960, 86.530, 362.320
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	6beta1 Mass: 26864.357 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Plasmid: pRSETA / Production host: Escherichia coli (E. coli)

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.77 Å³/Da / Density % sol: 55.59 %
Crystal grow	Temperature: 290 K / Method: vapor diffusion / pH: 7.5 / Details: 20% v/v 1,4 butanediol HEPES pH 7.5, 0.2 M NaCL

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97625 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 7, 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: 3.33→90.58 Å / Num. all: 355691 / Num. obs: 26271 / % possible obs: 99.2 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.08 % / R_merge(I) obs: 0.11 / Net I/σ(I): 11.61
Reflection shell	Resolution: 3.33→3.42 Å / Redundancy: 7.17 % / R_merge(I) obs: 0.666 / Mean I/σ(I) obs: 2.88 / % possible all: 99.4

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Processing

Software

Name	Version	Classification
PHENIX	(1.10_2155: ???)	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: predicted structure

Resolution: 3.33→90.58 Å / SU ML: 0.32 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 35.7 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2648	1350	5.03 %	throughout
R_work	0.1967	-	-	-
obs	0.2002	26860	98.52 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.33→90.58 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10212	0	0	0	10212

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	10296
X-RAY DIFFRACTION	f_angle_d	1.425	13980
X-RAY DIFFRACTION	f_dihedral_angle_d	14.692	6204
X-RAY DIFFRACTION	f_chiral_restr	0.089	1638
X-RAY DIFFRACTION	f_plane_restr	0.009	1938

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 (%)
3.33-3.4491	0.3405	129	0.2919	2492	X-RAY DIFFRACTION	100
3.4491-3.5871	0.3004	115	0.2459	2572	X-RAY DIFFRACTION	100
3.5871-3.7504	0.3388	153	0.2297	2492	X-RAY DIFFRACTION	100
3.7504-3.9481	0.2298	141	0.1734	2524	X-RAY DIFFRACTION	100
3.9481-4.1955	0.2301	139	0.1552	2532	X-RAY DIFFRACTION	99
4.1955-4.5194	0.2242	121	0.1605	2494	X-RAY DIFFRACTION	97
4.5194-4.9742	0.2334	139	0.1802	2412	X-RAY DIFFRACTION	94
4.9742-5.6939	0.2897	137	0.1842	2591	X-RAY DIFFRACTION	98
5.6939-7.1733	0.243	134	0.2306	2633	X-RAY DIFFRACTION	100
7.1733-90.6135	0.2794	142	0.1962	2768	X-RAY DIFFRACTION	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	2.2315	-1.3191	-1.251	1.5077	2.391	4.3486	1.1339	1.3264	0.1959	-1.1346	-0.2278	-0.0112	0.1281	0.4811	-0.6109	1.2681	-0.4776	-0.0058	1.6452	0.0351	0.7538	17.8017	-26.5698	-31.3702
2	5.6234	-0.3912	0.2123	5.1397	-0.8269	5.8698	-0.133	0.2059	0.6873	0.0099	0.0577	0.0705	-1.8349	0.4845	0.0728	1.0744	-0.225	-0.0276	0.9894	0.0485	0.8907	16.0286	-20.4758	-23.202
3	2.3205	-0.8546	0.6309	1.3038	0.5613	3.6968	0.4978	-0.1132	-0.4111	-0.4921	-0.0285	0.9875	1.5531	-0.432	-0.3551	1.0659	-0.1397	0.0213	0.6479	0.1142	1.2138	11.1642	-28.325	-18.2618
4	8.8542	-0.3035	1.4059	7.2908	-0.2072	8.0398	-0.4159	1.3868	0.4638	-1.0956	0.0039	-0.4793	-0.6015	1.7673	0.2927	0.8593	-0.2322	0.0419	1.0712	0.0718	0.9037	17.1243	-20.9518	-13.7192
5	6.9415	-0.4903	1.2976	4.7361	1.6352	3.7122	-0.7606	-0.4191	0.5614	0.4955	0.6033	0.7162	-0.457	0.186	-0.1558	0.6418	-0.0874	-0.0116	0.714	0.1129	1.0027	9.9744	-23.8929	-9.15
6	4.3005	0.8222	-1.6713	2.7752	0.4386	8.3016	-0.1129	-0.5065	0.355	0.2152	-0.1887	0.0711	-0.3853	0.5232	0.2378	0.7476	0.0814	-0.0571	0.75	0.0309	0.9206	13.5018	-19.2749	0.8998
7	3.3859	2.2064	2.4907	1.4791	1.7246	2.8096	0.0085	0.0263	-1.4862	-0.5927	-0.2592	0.1255	2.1705	-0.1258	0.1077	0.9534	0.42	-0.0463	0.9199	0.16	0.9779	9.4417	-25.5686	11.1426
8	7.6716	0.2308	0.091	3.2662	-0.2964	6.9528	0.3881	0.9774	1.0121	-0.6357	-0.3477	-0.3571	-0.293	0.8315	-0.0168	0.9133	0.0297	-0.228	0.8356	-0.1514	1.019	14.6233	-15.9472	12.6399
9	6.0773	-0.0033	0.643	3.3041	-0.0348	4.0336	-0.1451	-1.7264	0.0665	0.4619	0.4634	-0.2405	-0.3044	-0.4654	-0.2901	0.7534	0.167	-0.057	1.1544	-0.1314	0.8807	11.9569	-19.9062	18.9942
10	2.9229	4.2203	0.1459	6.6496	-1.2718	7.0722	-0.3498	1.7897	-0.187	0.0928	0.2104	0.2669	-1.4894	-1.5174	0.0503	1.0396	0.4257	-0.0521	1.2423	-0.1424	0.9087	13.3002	-14.5522	28.5345
11	0.2176	0.5355	0.1175	1.3573	0.4797	0.5227	-0.3745	-0.5518	2.1676	0.7873	-0.2713	3.0449	-0.2394	0.031	0.1322	2.162	1.5734	0.9629	4.6817	1.4685	3.6227	-6.3714	-28.7994	89.7448
12	2.1176	0.649	-0.8184	9.5152	0.3283	3.9327	-0.5025	-1.3543	-0.0392	2.1461	1.6216	1.5071	-0.0206	-1.1347	-0.894	1.4115	0.3032	0.1918	2.6584	0.1653	1.4026	0.9685	-28.9068	82.3834
13	7.0751	5.9038	3.3377	9.8095	4.4928	9.0581	-0.9433	0.8886	-0.1348	-0.3554	-0.2661	1.1387	0.2837	-0.4529	1.0604	1.0427	-0.1514	0.0765	2.3709	-0.2794	1.1285	-5.8602	-32.3214	75.1172
14	8.1824	1.5995	0.5578	3.811	-0.7904	3.2428	0.6037	-1.3283	0.0228	0.3401	-0.9188	0.6609	-0.6327	-2.5813	0.3618	1.0928	0.1459	0.0438	2.6616	-0.1321	0.9919	1.7251	-25.1859	73.5905
15	1.5381	-0.8039	0.3759	7.9046	-0.1844	0.1186	0.4697	0.1658	-0.3742	-1.9169	-1.033	1.4749	0.7705	-0.6859	0.6298	0.9355	-0.1901	-0.0671	2.9098	-0.2641	1.0631	0.0166	-31.022	66.8409
16	3.8053	0.0164	0.2696	3.5041	-2.3224	4.8918	0.1231	0.1903	0.2322	0.4368	-0.1946	0.5089	-0.4889	-1.5882	0.047	1.0957	0.2764	-0.016	1.8763	-0.1421	1.0178	5.9495	-24.6957	59.0392
17	1.3321	2.5632	-0.9504	8.9453	-0.0332	9.0393	0.3601	-0.3413	0.4587	-1.0479	-0.7931	1.1861	1.5049	-1.0017	0.6462	0.8658	0.2761	-0.0776	2.0677	0.0196	0.8027	1.9888	-26.2571	47.134
18	4.0362	-0.8759	0.0856	4.394	0.7615	3.2017	-0.2293	-1.2669	-0.0298	0.9818	0.0849	-0.3138	-0.4397	-0.6951	0.218	1.0661	0.1622	0.0094	1.3113	-0.0279	0.9459	11.0742	-20.4773	48.7666
19	6.2228	-0.8861	-0.7873	4.6208	0.4678	5.0869	0.8126	0.6035	0.3556	-0.4532	-0.8204	0.1347	-0.7221	-1.7023	-0.0766	1.0794	0.3218	-0.2086	1.2657	-0.1152	0.9291	8.6509	-21.5987	41.3677
20	3.6237	0.635	-0.5502	3.6292	2.049	6.3619	-0.4832	0.0384	0.3342	-0.1257	0.4769	0.2015	-0.6831	0.1969	0.0524	1.0654	0.0987	-0.1788	1.0018	0.0859	0.8335	15.8254	-17.9582	33.8318
21	8.3108	-1.6599	2.5554	0.8134	0.3103	2.3192	0.3996	-0.3906	2.1145	0.347	0.6907	0.0222	0.4495	-0.2076	-0.9199	2.0072	0.0426	0.1998	3.4164	-0.0556	1.7612	3.7791	14.8649	65.4984
22	4.3072	-2.0968	-0.3702	3.1752	-1.5527	2.2792	-0.4652	-1.2948	-0.5755	0.3303	-0.0189	0.6022	0.3746	-0.5738	0.3763	1.0095	0.119	0.1356	2.1504	0.0049	1.0275	10.1072	13.2922	57.2243
23	2.8189	-2.4366	2.5059	2.5705	-2.1212	2.2374	-1.0421	1.0248	-0.3553	0.6516	-0.0924	0.5469	0.8795	-2.482	1.3844	1.0535	-0.1785	0.2211	2.3813	-0.0022	1.0947	2.0357	10.0793	50.973
24	3.7549	0.7978	0.6284	3.1679	-0.1816	3.146	0.1738	-1.0859	0.3698	0.0424	-0.631	0.4748	-0.6123	-1.1048	0.4038	0.8719	0.2153	0.006	1.5311	-0.1946	1.0058	10.137	16.0156	47.9669
25	1.8531	2.3846	0.3244	6.1804	1.591	0.8919	0.1209	-0.4546	-0.3007	-2.4223	-0.0931	0.6329	0.7842	0.5599	0.083	1.0637	-0.2021	0.0882	1.734	0.0261	0.8604	7.1673	9.8433	42.1383
26	4.7557	-0.9837	0.3801	3.4935	-0.3807	5.0873	-0.0759	-0.6215	0.0561	-0.0118	-0.1957	0.1014	-0.1379	-0.7154	0.1894	0.8944	0.1192	-0.0614	1.1948	-0.0475	0.8482	12.8412	14.5771	33.1333
27	2.1788	0.8315	0.6905	3.1901	1.2565	7.7513	-0.5256	0.4832	-0.7298	-0.9619	0.9449	1.9693	0.7195	-2.0321	-0.3509	1.0786	0.2107	-0.2404	1.2273	-0.0741	0.9565	7.3754	12.3933	22.0076
28	3.7865	-0.86	0.5843	5.5457	0.8071	4.5774	-0.3196	-0.3681	0.2513	0.6496	0.3925	-0.1523	-0.7602	-0.1875	-0.1717	1.1469	0.2564	-0.0011	1.1451	-0.0929	0.9608	17.2007	17.1506	22.0677
29	3.3028	-1.3252	-0.1868	7.0879	0.1605	4.8046	0.1361	-0.1939	0.4451	-0.7686	-0.3291	0.8216	-0.8658	-2.1188	0.2389	0.9481	0.3404	-0.1315	1.1726	-0.1455	0.8443	13.7116	15.5756	15.0592
30	4.2225	-0.4142	-4.2524	2.5438	1.7716	8.5814	-0.032	-0.3931	-0.4158	-0.2596	-0.3072	0.3682	-0.7221	0.6337	0.5492	0.7513	0.1422	-0.1906	0.7329	0.0397	0.8813	20.1652	18.0478	6.4459
31	5.2406	1.116	-3.4989	4.6731	3.6462	6.6549	-0.7085	2.1988	0.3206	-0.8305	0.871	-0.349	-0.3819	-0.9105	-0.3349	1.2063	-0.4814	0.0042	1.6318	0.0114	0.6727	14.2947	8.1038	-58.3189
32	2.6983	1.4585	0.5713	5.9886	0.055	5.1214	-0.0997	0.0472	0.1749	-0.5355	-0.3296	0.0257	-0.5137	-0.1921	0.434	0.9896	-0.0257	-0.0266	1.1716	0.0036	0.9241	13.3574	14.0885	-49.9844
33	4.312	-1.3297	-0.0051	0.4532	0.4391	6.2485	-0.0164	0.2287	-0.7691	-0.2967	-0.7403	-0.0213	1.0391	-1.5452	0.7492	0.965	-0.2073	-0.0809	0.6217	-0.0552	1.087	8.8167	6.4132	-44.3564
34	6.732	-1.9121	0.1816	6.2722	-0.0348	5.9035	0.0411	1.0214	-0.1588	-0.3899	-0.179	-0.04	0.2738	0.8614	0.0351	0.6736	-0.0777	-0.0166	1.0538	-0.0003	0.8333	15.5434	13.3767	-40.6027
35	2.2322	-1.1929	-0.8445	1.9879	0.3154	9.5605	-1.0837	0.2949	-0.2047	0.9794	0.6951	-0.0399	0.701	-1.6969	0.3918	0.888	-0.0478	0.0182	0.9361	0.0582	0.8551	8.6873	10.895	-34.9867
36	2.931	-0.5921	0.1987	3.5152	0.0016	7.2693	0.0105	0.0665	-0.1385	0.332	-0.152	-0.0205	-0.4808	0.1499	0.0723	0.828	-0.0834	-0.0275	0.9419	-0.005	0.8848	13.7264	15.4309	-25.7423
37	4.7795	4.7487	-1.4471	5.8976	0.6504	6.1257	0.836	0.6801	-1.6847	-0.197	-0.1673	0.239	0.6034	-0.8789	-0.5264	1.1574	0.0628	-0.0267	0.8341	0.047	0.6372	10.4631	9.6547	-14.8533
38	7.128	-2.5725	-1.0848	8.4153	0.4622	5.8901	0.3022	0.7168	0.3934	-1.6857	-0.6548	-0.3177	-1.2946	-0.35	0.259	1.0589	0.0144	-0.1619	0.7742	-0.1086	0.8691	16.4261	18.7811	-14.3337
39	2.9142	2.3446	0.7973	3.3246	0.202	3.7922	-0.5403	-0.0895	-0.2533	0.1567	0.8937	-0.1892	0.1191	-0.0174	-0.2315	0.9915	0.1941	-0.0044	0.8169	0.053	0.9203	14.3598	15.3301	-7.5301
40	0.3695	-0.8078	-0.9532	5.2385	3.5401	5.4762	0.102	0.4071	0.0394	-0.9514	-0.1319	0.1135	-1.063	0.4303	0.0057	1.1584	0.0881	-0.0442	0.5713	0.1815	0.9427	17.4	21.27	1.3411
41	8.6783	-1.8369	-0.8305	5.2601	-0.2549	3.2672	0.872	1.7922	0.3498	-1.6148	-0.0393	-0.0928	1.3205	1.3121	-0.5863	1.262	0.2178	-0.0169	1.0852	-0.092	0.7973	39.8962	-1.9103	15.3658
42	5.8163	0.2752	-1.5316	7.1769	-1.4975	5.1168	0.2537	-0.0506	0.3117	-0.5521	-0.2611	0.2635	-0.8067	0.1642	-0.0328	0.874	0.0875	-0.0436	0.9963	-0.0313	0.7413	34.7777	1.7814	23.5336
43	3.315	3.0051	0.8691	2.9755	-0.5328	6.7509	0.0789	0.1803	-1.7805	0.7289	0.1532	-0.0034	1.2444	0.6431	-0.4719	0.7142	0.069	0.1046	1.0251	-0.077	1.0574	37.2232	-6.6362	29.7156
44	9.1947	-2.3276	-0.6899	8.4569	-0.2527	7.2868	0.6119	0.4699	0.1673	-0.2383	-0.4881	-0.0007	-0.5077	1.0955	-0.1151	0.7347	0.0155	0.0423	0.954	-0.0225	0.7222	36.8291	3.3794	32.8228
45	5.6813	-0.5383	0.4318	6.073	-1.0135	8.2424	0.7107	-0.1097	0.5035	-0.296	-0.3708	-0.8611	0.8715	-0.0215	-0.0081	0.679	0.1925	0.1496	0.8866	-0.0064	0.7575	33.8328	-3.0442	38.5684
46	3.3694	-1.1359	-0.5509	4.4516	1.6156	5.4373	-0.0473	0.021	-0.1015	0.2849	-0.0618	0.0316	-0.2325	0.4091	0.1035	0.7835	0.0844	0.0063	1.1423	0.0217	0.8387	33.9409	4.3358	47.6475
47	8.7154	3.0901	-0.9077	8.4146	-1.4162	4.9512	-0.2313	-0.087	-1.4923	0.5752	-0.4261	-1.4812	1.5666	1.738	0.571	0.9135	0.2011	-0.0806	1.0784	0.0438	0.8897	35.3985	-1.313	58.9447
48	5.358	2.4979	-0.2478	4.9112	-1.2248	3.515	0.2388	0.4774	-0.4357	0.618	0.2814	-0.0112	-0.1383	0.2855	-0.3419	0.8312	0.0438	0.0984	1.4956	0.017	0.9627	33.0262	9.4146	58.7094
49	5.8263	0.2831	0.2223	3.923	0.2876	4.2875	0.2426	-1.5107	0.0519	0.3725	-0.0717	-0.5468	0.1199	-0.8163	-0.212	0.9522	0.0255	-0.0488	1.2285	0.1172	0.7712	33.845	5.8397	65.7888
50	6.8228	-1.5166	-2.4577	5.7438	-1.3116	5.8901	-0.292	-0.3367	-0.2365	0.3254	0.1645	-0.1131	-1.8719	-0.1499	0.1678	1.1833	-0.028	-0.1785	0.6404	-0.0432	0.681	31.1652	12.8447	74.067
51	6.448	-6.0736	-0.5382	5.9407	0.1682	7.7976	-1.5947	-1.5078	0.8349	1.7774	1.2805	0.0069	1.0953	-1.8867	-0.0293	1.4163	-0.1871	0.0966	0.9735	-0.0379	0.8506	20.4741	7.0183	138.5156
52	2.5991	-0.4592	1.0552	7.4615	-1.3273	4.4444	0.4083	0.0292	0.1653	0.1277	-0.6123	-0.081	-0.224	0.7139	0.1706	0.8839	0.0081	0.1066	1.1939	0.0163	0.7834	26.9541	9.404	130.4746
53	5.9203	4.4947	0.4951	6.4203	2.9525	5.0042	-0.345	-1.8497	-1.4367	-0.0176	-0.1066	0.133	0.5571	-0.07	0.3809	0.7866	-0.2868	0.1603	1.1121	0.0552	1.0511	24.1693	0.6483	125.1507
54	5.2427	1.962	0.2183	5.3736	-0.5565	4.102	0.3443	-1.1823	-0.0642	0.2237	-0.5551	0.2197	-0.6542	-0.5318	0.1868	1.0177	-0.0957	-0.0187	1.4074	-0.0213	0.8232	25.965	10.0156	120.8913
55	6.514	-1.4909	1.6736	7.2795	-0.2531	8.1514	0.8939	0.8315	-0.0549	-0.2621	-0.5098	-0.4383	0.423	1.6003	-0.3101	0.8099	0.0285	0.0901	1.309	-0.0435	0.6188	28.7482	2.6919	116.3905
56	3.714	-0.2157	-0.1057	3.3722	0.692	4.1843	0.1553	0.1916	-0.1638	-0.2107	-0.2136	-0.0401	-0.2841	0.0351	0.0487	0.9469	-0.0495	0.0017	1.2044	0.0625	0.8881	30.3738	8.8091	106.5674
57	3.104	-2.8831	2.6463	2.8263	-2.3865	2.4514	0.4215	-0.4866	0.3483	0.0034	-0.6841	-0.1136	2.3533	-1.2452	0.3253	0.8258	0.0634	0.0312	1.1631	-0.0544	0.7737	29.1145	1.762	96.084
58	2.4033	1.5829	-0.4727	4.6099	2.0272	5.9397	0.3082	-0.8929	1.1719	-0.4214	-0.111	0.5946	-0.1124	0.113	-0.2313	1.0547	-0.0039	0.1494	1.2573	0.0164	0.9336	32.6278	12.061	95.0625
59	3.1974	-1.4298	1.0989	5.0105	-1.0383	3.0792	0.1967	0.6956	-0.1428	-0.2771	-0.2504	0.2922	-0.2368	0.8231	0.0044	1.0231	-0.0728	0.0424	1.3323	-0.0763	0.8691	31.8979	7.658	88.4957
60	6.4515	1.8552	-0.3523	5.6909	0.0817	4.7033	-0.0211	0.7912	0.2286	0.5571	-0.39	0.0785	-1.3429	0.3736	0.4597	1.0951	-0.085	-0.0015	0.8579	0.0173	0.7768	35.428	12.9309	79.3394

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resseq 21:34)
2	X-RAY DIFFRACTION	2	(chain A and resseq 35:65)
3	X-RAY DIFFRACTION	3	(chain A and resseq 66:72)
4	X-RAY DIFFRACTION	4	(chain A and resseq 73:102)
5	X-RAY DIFFRACTION	5	(chain A and resseq 103:113)
6	X-RAY DIFFRACTION	6	(chain A and resseq 114:186)
7	X-RAY DIFFRACTION	7	(chain A and resseq 187:193)
8	X-RAY DIFFRACTION	8	(chain A and resseq 194:206)
9	X-RAY DIFFRACTION	9	(chain A and resseq 207:235)
10	X-RAY DIFFRACTION	10	(chain A and resseq 236:253)
11	X-RAY DIFFRACTION	11	(chain B and resseq 21:34)
12	X-RAY DIFFRACTION	12	(chain B and resseq 35:65)
13	X-RAY DIFFRACTION	13	(chain B and resseq 66:72)
14	X-RAY DIFFRACTION	14	(chain B and resseq 73:102)
15	X-RAY DIFFRACTION	15	(chain B and resseq 103:113)
16	X-RAY DIFFRACTION	16	(chain B and resseq 114:186)
17	X-RAY DIFFRACTION	17	(chain B and resseq 187:193)
18	X-RAY DIFFRACTION	18	(chain B and resseq 194:206)
19	X-RAY DIFFRACTION	19	(chain B and resseq 207:235)
20	X-RAY DIFFRACTION	20	(chain B and resseq 236:253)
21	X-RAY DIFFRACTION	21	(chain C and resseq 21:34)
22	X-RAY DIFFRACTION	22	(chain C and resseq 35:65)
23	X-RAY DIFFRACTION	23	(chain C and resseq 66:72)
24	X-RAY DIFFRACTION	24	(chain C and resseq 73:102)
25	X-RAY DIFFRACTION	25	(chain C and resseq 103:113)
26	X-RAY DIFFRACTION	26	(chain C and resseq 114:186)
27	X-RAY DIFFRACTION	27	(chain C and resseq 187:193)
28	X-RAY DIFFRACTION	28	(chain C and resseq 194:206)
29	X-RAY DIFFRACTION	29	(chain C and resseq 207:235)
30	X-RAY DIFFRACTION	30	(chain C and resseq 236:253)
31	X-RAY DIFFRACTION	31	(chain D and resseq 21:34)
32	X-RAY DIFFRACTION	32	(chain D and resseq 35:65)
33	X-RAY DIFFRACTION	33	(chain D and resseq 66:72)
34	X-RAY DIFFRACTION	34	(chain D and resseq 73:102)
35	X-RAY DIFFRACTION	35	(chain D and resseq 103:113)
36	X-RAY DIFFRACTION	36	(chain D and resseq 114:186)
37	X-RAY DIFFRACTION	37	(chain D and resseq 187:193)
38	X-RAY DIFFRACTION	38	(chain D and resseq 194:206)
39	X-RAY DIFFRACTION	39	(chain D and resseq 207:235)
40	X-RAY DIFFRACTION	40	(chain D and resseq 236:253)
41	X-RAY DIFFRACTION	41	(chain E and resseq 21:34)
42	X-RAY DIFFRACTION	42	(chain E and resseq 35:65)
43	X-RAY DIFFRACTION	43	(chain E and resseq 66:72)
44	X-RAY DIFFRACTION	44	(chain E and resseq 73:102)
45	X-RAY DIFFRACTION	45	(chain E and resseq 103:113)
46	X-RAY DIFFRACTION	46	(chain E and resseq 114:186)
47	X-RAY DIFFRACTION	47	(chain E and resseq 187:193)
48	X-RAY DIFFRACTION	48	(chain E and resseq 194:206)
49	X-RAY DIFFRACTION	49	(chain E and resseq 207:235)
50	X-RAY DIFFRACTION	50	(chain E and resseq 236:253)
51	X-RAY DIFFRACTION	51	(chain F and resseq 21:34)
52	X-RAY DIFFRACTION	52	(chain F and resseq 35:65)
53	X-RAY DIFFRACTION	53	(chain F and resseq 66:72)
54	X-RAY DIFFRACTION	54	(chain F and resseq 73:102)
55	X-RAY DIFFRACTION	55	(chain F and resseq 103:113)
56	X-RAY DIFFRACTION	56	(chain F and resseq 114:186)
57	X-RAY DIFFRACTION	57	(chain F and resseq 187:193)
58	X-RAY DIFFRACTION	58	(chain F and resseq 194:206)
59	X-RAY DIFFRACTION	59	(chain F and resseq 207:235)
60	X-RAY DIFFRACTION	60	(chain F and resseq 236:253)

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