PDB-5h7a: Crystal structure of a repeat protein with four Protein A repeat ...

Basic information

• Entry: Database: PDB / ID: 5h7a
• Title: Crystal structure of a repeat protein with four Protein A repeat module
• Components: Immunoglobulin G-binding protein A
• Keywords: IMMUNE SYSTEM / synthetic protein

Function / homology

Function:

IgG binding / extracellular region

Domain/homology:

Octapeptide repeat / Octapeptide repeat / Protein A, Ig-binding domain / B domain / Lysin motif / LysM domain superfamily / LysM domain / LysM domain profile. / LysM domain / Immunoglobulin/albumin-binding domain superfamily / YSIRK type signal peptide / YSIRK Gram-positive signal peptide / LPXTG cell wall anchor motif / Gram-positive cocci surface proteins LPxTG motif profile. / LPXTG cell wall anchor domain

Component:

Immunoglobulin G-binding protein A

• Biological species: Staphylococcus aureus (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
• Authors: Youn, S.J. / Kwon, N.Y. / Lee, J.H. / Kim, J.H. / Lee, H. / Lee, J.O.
• Citation: Journal: Sci Rep / Year: 2017; Title: Construction of novel repeat proteins with rigid and predictable structures using a shared helix method.; Authors: Youn, S.J. / Kwon, N.Y. / Lee, J.H. / Kim, J.H. / Choi, J. / Lee, H. / Lee, J.O.

History

Deposition	Nov 17, 2016	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jun 28, 2017	Provider: repository / Type: Initial release
Revision 1.1	Nov 8, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details

Assembly

Deposited unit

C: Immunoglobulin G-binding protein A

A: Immunoglobulin G-binding protein A

D: Immunoglobulin G-binding protein A

B: Immunoglobulin G-binding protein A

E: Immunoglobulin G-binding protein A

F: Immunoglobulin G-binding protein A

G: Immunoglobulin G-binding protein A

H: Immunoglobulin G-binding protein A

I: Immunoglobulin G-binding protein A

J: Immunoglobulin G-binding protein A

K: Immunoglobulin G-binding protein A

L: Immunoglobulin G-binding protein A

Summary:

• 262 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	262,069	12
Polymers	262,069	12
Non-polymers	0	0
Water	5,711	317

1

C: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

A: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

D: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

4

B: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

5

E: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

6

F: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

7

G: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

8

H: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

9

I: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

10

J: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

11

K: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

12

L: Immunoglobulin G-binding protein A

Summary:

• defined by author
• 21.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	21,839	1
Polymers	21,839	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	55.406, 80.804, 130.334
Angle α, β, γ (deg.)	89.83, 89.62, 90.12
Int Tables number	1
Space group name H-M	P1

Components

#1: Antibody

C A D B E F G H I J K L
Immunoglobulin G-binding protein A / IgG-binding protein A / Staphylococcal protein A

Details:

Mass: 21839.090 Da / Num. of mol.: 12 / Fragment: UNP RESIDUES 215-263, 219-263, 219-263, 219-267 / Mutation: G59A, G104A, G149A, G194A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: spa / Production host: Escherichia coli (E. coli) / References: UniProt: P38507

#2: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 317 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.27 ų/Da / Density % sol: 45.92 %
• Crystal grow: Temperature: 296 K / Method: vapor diffusion / pH: 4.5 / Details: 0.1M sodium acetate pH 4.5, 43.2% (w/v) PEG 1000

Data collection

• Diffraction: Mean temperature: 80 K
• Diffraction source: Source: SYNCHROTRON / Site: PAL/PLS / Beamline: 7A (6B, 6C1) / Wavelength: 0.97934 Å
• Detector: Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 20, 2016
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97934 Å / Relative weight: 1
• Reflection: Resolution: 2.7→50 Å / Num. obs: 65235 / % possible obs: 97 % / Redundancy: 1.9 % / Net I/σ(I): 8.2
• Reflection shell: Resolution: 2.7→2.8 Å / Redundancy: 1.8 % / Mean I/σ(I) obs: 2.24 / % possible all: 94.2

Processing

Software

Name	Version	Classification
PHENIX	1.10.1_2155	refinement
HKL-2000		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4ZNC, 5COC

4znc

5coc

Resolution: 2.7→34.297 Å / Cross valid method: FREE R-VALUE / σ(F): 2.01 / Phase error: 36.07

	Rfactor	Num. reflection	% reflection
Rfree	0.2846	2091	3.31 %
Rwork	0.2461	-	-
obs	0.2473	63217	94.58 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.7→34.297 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18092	0	0	317	18409

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	18367
X-RAY DIFFRACTION	f_angle_d	0.822	24814
X-RAY DIFFRACTION	f_dihedral_angle_d	18.012	11599
X-RAY DIFFRACTION	f_chiral_restr	0.046	2684
X-RAY DIFFRACTION	f_plane_restr	0.006	3440

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	5.1856	1.6238	2.8403	0.528	0.9018	1.5617	0.261	-0.3527	-0.4247	0.1572	-0.1505	0.0728	0.2603	-0.0013	-0.1478	0.2627	0.0518	0.0949	0.3388	0.0008	0.3578	48.046	2.5751	20.4588
2	1.9593	-0.136	0.0988	0.4527	-0.2259	0.3886	0.1055	-0.7507	0.2513	-0.2062	-0.2253	0.1856	0.4529	-0.0383	-0.0069	-0.4985	-0.2116	-0.0111	0.4836	0.1369	0.3418	34.7	3.5881	24.6795
3	3.0483	1.1388	0.5515	2.5253	0.6452	1.9579	-0.2139	-0.3502	-0.1898	-0.0684	0.0417	0.0574	-0.0846	0.0394	0.1717	0.1175	0.0197	0.0145	0.2261	-0.0201	0.1802	12.4153	-7.2325	22.8112
4	1.8441	0.3384	0.6001	1.7674	0.7083	2.9889	0.1448	-0.2714	-0.4795	0.0018	-0.133	-0.2254	-0.1355	-0.102	-0.011	0.1636	-0.0205	-0.0265	0.213	0.0236	0.3361	0.5177	-24.145	10.0682
5	1.3426	-0.2975	0.0291	1.4179	-0.9223	3.3588	-0.2322	-0.0206	-0.3283	0.1397	-0.159	-0.027	-0.0753	-0.1084	0.3553	0.1405	0.0031	0.044	0.2795	0.0086	0.3308	0.9492	-32.6736	-9.9003
6	2.5965	0.9236	0.1257	0.6589	0.0678	0.1241	-0.046	-0.2917	-0.0714	0.0537	-0.0683	-0.0185	0.0204	0.0432	0.0973	0.2017	-0.0217	-0.0044	0.347	-0.0179	0.2743	27.3739	34.1125	-42.5462
7	0.8612	0.4113	0.6651	0.8786	0.5004	1.5823	-0.077	-0.0851	-0.1307	0.1273	-0.2924	0.3231	0.1387	-0.3071	0.3616	0.2074	-0.0008	0.0268	0.3284	-0.0064	0.6255	0.1787	7.5753	-63.984
8	1.987	-0.4307	-0.4783	0.5817	0.2686	0.6327	0.0621	0.0681	0.0864	-0.0081	-0.0655	-0.1363	-0.0817	0.1178	0.0054	0.1282	-0.0191	-0.072	0.334	0.053	0.3592	8.6464	-15.6818	-9.328
9	2.4588	0.7013	-0.4927	2.5251	-0.5449	2.0366	0.1499	-0.3994	0.4911	0.2023	-0.012	-0.0136	-0.5953	0.0162	-0.1016	0.3213	-0.0331	0.0134	0.3309	-0.157	0.4403	-17.6783	-14.5298	16.9666
10	2.9303	-0.9681	-0.2241	2.6173	0.9257	2.944	-0.1982	-0.7198	0.5455	0.3096	0.2201	0.104	-0.1765	0.0881	-0.0257	0.2739	0.024	0.0167	0.4915	0.0099	0.3944	-16.7388	-30.4342	33.0796
11	2.3967	-0.6769	-1.8243	0.2275	0.5362	1.4797	0.1945	-0.5491	0.4418	0.0568	0.094	0.3219	-0.4371	0.3275	0.0691	-0.628	0.1332	-0.1854	0.4584	0.2033	0.7114	29.3393	14.6235	-76.3611
12	1.968	-0.3706	-1.6242	1.6401	0.0546	2.4244	0.3311	0.5498	-0.0469	0.1213	0.0343	0.0101	-0.0196	0.6113	-0.1939	-0.0393	-0.0201	0.0858	0.5652	-0.1105	0.602	19.0469	14.6396	-83.7146
13	3.2477	0.7781	-0.201	1.1626	0.2144	0.806	0.0451	-0.0825	0.117	0.2339	0.2784	-0.3286	-0.1707	0.3697	-0.163	-0.0545	0.0408	0.1062	0.4714	-0.1602	0.7186	12.9481	20.685	-76.7313
14	2.6619	0.5991	-0.473	2.8343	-0.7141	3.979	-0.1324	0.8102	0.3136	-0.2902	0.0793	0.0603	0.2359	0.027	0.1955	0.204	-0.0022	0.0112	0.3764	0.0807	0.3466	-4.8735	22.306	-76.3381
15	1.9241	0.5533	-0.6249	0.6436	-0.2972	1.3652	0.2043	-0.0637	0.1008	0.1509	0.2391	-0.4664	0.2387	-0.2263	-0.089	-0.4421	-0.6319	-0.2588	0.0713	-0.1503	0.3597	-8.4709	23.0625	-63.8362
16	2.1009	-0.0547	-0.7409	2.4239	-1.1242	2.7402	0.0193	-0.0105	0.301	-0.3528	0.0506	0.1943	-0.0942	-0.3396	-0.2331	0.3046	-0.039	-0.0771	0.2927	0.0013	0.2382	-21.3141	24.7125	-53.0947
17	0.3389	-0.2244	-0.5046	0.6326	-0.2268	0.983	0.0585	-0.2407	0.2316	0.0255	0.1061	0.2087	0.0375	0.0246	-0.1035	0.2722	-0.062	-0.1218	0.376	0.0321	0.2074	-16.7762	13.34	-36.9308
18	3.0154	-0.9343	1.3083	0.2846	-0.4374	0.5693	0.1395	0.1841	-0.5029	0.2418	0.2484	0.2291	0.2155	-0.1843	-0.1369	0.1398	-0.0758	0.0589	0.4275	0.0516	0.4988	11.2106	42.9463	-19.0376
19	2.6946	0.0103	0.1017	1.2177	0.086	0.1017	0.0285	0.5269	0.1779	0.0614	-0.1601	0.3753	0.0619	0.0553	0.1383	0.1674	-0.0137	-0.0596	0.4336	-0.0259	0.2142	19.4293	43.7686	-24.5807
20	1.5117	-1.5356	1.2204	2.1846	-2.0356	4.2999	0.1254	0.36	0.2987	-0.0556	-0.0252	-0.0349	-0.397	0.032	-0.0519	0.2392	-0.0443	0.0781	0.3393	0.0904	0.3207	41.8644	38.7748	-24.4149
21	3.582	-1.741	0.9449	1.9744	-0.4197	1.7116	-0.1593	0.1257	-0.197	-0.1267	-0.3324	0.1239	0.4618	0.04	0.0734	0.2045	-0.1851	-0.2037	0.3999	0.0914	-0.3616	42.037	28.7348	-20.8713
22	0.9348	0.2957	0.7705	1.8014	0.1666	5.3696	-0.0272	0.1311	0.023	-0.3378	-0.1757	-0.0686	0.0824	0.7301	0.2313	0.1447	0.027	0.0188	0.2806	0.0561	0.361	56.9305	18.4561	-13.8417
23	1.7901	-0.6218	2.2067	0.8687	-0.831	4.8764	-0.127	0.1062	0.0903	-0.2261	-0.1898	0.121	-0.1713	0.2855	0.2843	0.1843	-0.0341	-0.0663	0.2423	0.0837	0.348	51.9287	14.689	-5.2602
24	2.619	-0.8249	-0.253	2.3216	-0.6628	1.3125	0.1306	0.0808	-0.1621	-0.065	-0.0458	0.1032	0.1492	0.4552	-0.0314	0.1155	-0.0756	0.0121	0.297	-0.0699	0.2716	57.7573	6.0454	10.3856
25	1.3617	-0.5664	-0.4769	0.5984	-0.4843	1.5924	-0.0506	-0.0611	-0.1857	-0.0819	-0.2085	0.3965	0.0706	-0.0376	0.0167	0.1617	-0.0122	0.0061	0.2502	-0.0893	0.3309	49.3563	9.6575	11.1287
26	1.5314	-1.0006	1.0486	0.6825	-0.7121	0.7245	0.1315	-0.3488	-0.4722	0.073	0.1248	0.281	0.2781	-0.488	-0.2387	0.1957	-0.0594	0.0084	0.3907	0.0792	0.2112	10.7448	-2.1217	46.2463
27	4.8029	-0.3232	0.3057	2.0081	-0.0001	1.2665	0.0467	0.0363	0.2585	-0.0191	0.1265	0.0711	-0.0387	-0.3236	-0.191	0.1865	0.0656	0.0213	0.4149	0.0598	0.2309	14.651	4.5211	39.9543
28	2.8029	0.3641	0.7735	1.1775	0.5124	0.4687	0.0151	0.1824	-0.2796	0.1854	-0.5511	0.3413	0.2575	-0.2585	0.1267	0.1098	-0.0497	-0.1187	0.5709	0.1789	0.1426	22.7493	-5.9756	41.9243
29	0.7309	-0.3626	-0.2959	2.8405	-1.9234	2.381	0.0574	0.6858	0.4149	-0.104	0.0233	-0.1768	-0.3489	-0.0852	-0.118	0.2548	-0.0167	0.0354	0.3823	0.0932	0.2906	42.1078	-6.2014	41.8894
30	4.8993	-2.1936	1.0246	3.1756	-1.2995	1.8089	-0.0877	0.5091	-0.028	0.1221	-0.274	-0.2634	-0.0044	0.0869	0.3006	0.165	-0.0229	-0.0606	0.3205	-0.0002	0.2765	42.4577	-16.317	45.3507
31	1.8614	-0.3325	-0.5062	2.3305	-0.303	2.8616	-0.1001	0.1463	0.1011	-0.2799	-0.1272	-0.0923	-0.174	0.4982	0.2298	0.2477	-0.0042	-0.0703	0.4755	0.0995	0.5021	57.4806	-26.3221	51.2323
32	1.9888	-0.4556	2.1676	1.0469	-1.0771	3.9292	0.0826	-0.0632	-0.0837	-0.3583	-0.1036	0.1307	0.3391	-0.0452	0.1017	0.3068	-0.0736	0.0609	0.347	-0.1687	0.6431	52.5159	-30.3777	59.7245
33	1.7793	-0.3662	-0.0565	2.5911	-0.2939	0.1203	-0.0713	-0.3426	-0.5262	-0.289	0.0213	-0.0206	0.2275	0.1082	0.0089	0.1657	-0.0728	-0.0735	0.3281	0.0255	0.6541	58.1783	-38.9674	75.1885
34	2.1865	-0.0536	0.7854	1.6312	-0.3098	2.7626	-0.0996	-0.4185	-0.497	-0.1056	-0.0154	0.2052	0.1401	-0.3695	0.0809	0.1761	0.0308	-0.0688	0.2915	-0.0008	0.4282	49.8932	-35.4085	75.8883
35	2.6889	-0.4551	0.4252	0.285	-0.1556	0.1754	0.1571	-0.0088	-0.005	-0.309	-0.0349	0.1872	-0.057	-0.0367	-0.0673	0.2608	-0.0103	-0.0658	0.2659	0.0679	0.3206	56.9081	-38.7686	20.4441
36	3.6868	0.3305	0.6937	6.0239	-1.2229	5.1726	0.2235	-0.1236	-0.4135	0.1386	-0.2029	-0.2622	0.345	0.107	-0.065	0.2194	-0.0051	-0.0405	0.2739	0.1324	0.3503	31.3304	-37.1552	16.4225
37	4.7807	-1.3196	0.8474	3.0945	-0.7479	2.847	0.2519	-0.1373	-0.2203	0.1227	-0.0902	0.1312	0.335	0.1099	-0.1177	0.2931	-0.005	0.0396	0.2391	0.1006	0.2689	31.0456	-28.8865	9.6941
38	0.817	0.1064	0.4773	1.4995	0.1359	0.1776	0.037	0.137	0.0712	-0.5031	-0.093	0.3203	0.0352	0.0833	-0.0028	0.3301	-0.0062	0.0201	0.3949	0.1411	0.3003	19.1742	-2.9777	7.3269
39	1.6473	-0.049	0.6974	0.2435	-0.5014	0.8898	-0.078	-0.1001	-0.0858	-0.0423	0.1587	-0.1152	0.0219	-0.0022	-0.1153	0.2295	-0.0345	-0.0123	0.3411	-0.0469	0.3062	46.2056	0.9102	84.8866
40	0.4566	-0.4712	0.2404	1.7333	0.9182	0.8417	0.2061	0.3616	0.1857	-0.4675	-0.1133	-0.0616	-0.1944	-0.0557	-0.0799	0.2484	-0.0044	0.0743	0.4756	0.1154	0.3528	19.1249	24.533	70.6997
41	2.7992	-0.548	0.0715	3.4638	1.1192	4.2442	0.1926	-0.1966	0.3277	-0.7893	-0.1221	0.1117	-0.1146	0.0845	0.0309	0.3191	-0.0536	-0.0665	0.3117	0.0384	0.314	20.7754	44.7822	72.792
42	4.8613	2.8235	0.3491	2.8128	-0.5403	1.5413	-0.0174	-0.2623	-0.0599	-0.1039	-0.1038	0.0826	0.0107	-0.0798	0.106	0.2955	0.0989	-0.0347	0.3386	-0.0764	0.2154	-11.9781	4.2785	-20.8566
43	2.8788	1.1671	0.1973	2.3479	0.7529	1.8257	-0.315	0.3074	0.2112	-0.0939	0.3634	0.238	0.0424	-0.2191	-0.1489	0.2578	-0.005	-0.1212	0.2846	0.0811	0.3241	-2.1093	-1.8446	-23.5378
44	2.3637	0.0827	0.1141	0.9882	-0.2798	0.0299	0.2305	0.1171	-0.0943	0.1642	-0.0252	0.0523	-0.0004	-0.1151	-0.1678	0.2424	-0.0012	-0.0267	0.3723	0.0686	0.1535	7.5601	4.1034	-15.8505
45	2.52	0.9694	0.7349	2.7217	1.0317	1.9201	0.3092	0.0247	0.1074	0.1141	-0.2717	0.2435	0.1413	-0.1419	-0.0361	0.1513	0.0052	-0.0236	0.2533	0.0798	0.243	23.2392	7.0729	-11.3682
46	0.6124	-0.9524	-0.6037	2.9733	0.0304	1.1039	-0.0776	-0.2112	0.0336	0.1131	0.0684	-0.6106	0.2316	0.3986	-0.0884	0.2893	0.0699	-0.1068	0.2763	-0.1527	0.4692	38.8133	28.3993	-9.5973
47	3.0046	-0.2238	-0.4918	4.2479	-1.0172	4.8395	0.1247	-0.4962	-0.5123	0.3143	0.0703	-0.1232	0.455	-0.3066	-0.0742	0.6441	-0.0874	-0.1284	0.4423	0.1432	0.2966	38.3306	20.3786	-1.5013
48	1.6428	1.6983	-0.6805	3.8548	-1.4057	1.721	-0.0374	-0.1501	0.0972	0.4021	0.0076	-0.0207	-0.085	-0.3879	0.0412	0.3498	-0.0116	0.0057	0.3812	-0.1766	0.3268	33.4542	31.9751	-5.5022
49	2.298	-0.4512	-0.4626	1.5541	-0.1037	2.5765	-0.0718	0.0648	0.1278	0.6046	0.0726	-0.0363	-0.0518	-0.2912	0.1044	0.2769	-0.04	0.0139	0.2797	-0.1043	0.2426	35.0558	49.4877	-9.0236
50	2.8435	0.246	0.6169	0.5572	0.2906	0.6671	0.0471	-0.0054	-0.2491	0.0015	0.0734	0.0927	0.0969	-0.1496	-0.1256	0.2326	0.0009	-0.0375	0.392	0.1245	0.2297	9.1912	-39.7823	46.1546
51	2.1169	-1.6025	1.3013	2.4227	-0.3123	3.2386	0.1135	-0.4091	-0.5093	0.2548	0.2277	-0.2934	0.5194	0.2551	-0.1621	0.4627	-0.0675	-0.1526	0.4498	0.1079	0.4144	38.8637	-23.5519	61.6964
52	0.8614	0.1413	0.0195	1.303	-0.17	0.2798	0.0957	-0.2378	0.1491	0.4988	-0.0917	0.1153	0.0622	-0.1792	-0.0218	0.3612	-0.0584	0.0565	0.3766	-0.0439	0.2563	34.5955	-3.1289	58.6016
53	5.2227	-1.1247	-0.1142	2.0245	0.6864	1.6059	-0.0644	0.3979	0.0809	-0.0978	-0.0766	0.4238	-0.0237	-0.3095	0.2189	0.0903	-0.054	-0.021	0.4246	-0.102	0.4123	-29.4055	19.9777	11.1046
54	3.39	0.2416	-0.8258	0.6425	0.0118	0.8548	-0.0777	0.0089	0.189	0.0119	-0.102	0.0161	-0.2982	-0.1514	0.1718	0.1373	-0.0383	-0.0451	0.2756	-0.0241	0.2573	-16.7641	23.2161	14.94
55	2.8666	-0.2565	-2.0229	2.6644	1.386	3.2886	-0.2644	-0.1389	0.041	0.4324	-0.039	0.3067	-0.0378	0.0681	0.0977	0.2458	-0.0519	-0.1275	0.2896	0.0896	0.0977	4.6326	26.9094	11.0954
56	4.7593	-1.2936	-3.6622	1.779	1.6804	4.9908	0.1912	-0.0649	0.2657	-0.2391	0.2124	-0.1871	-0.2599	-0.0583	-0.3154	0.1032	0.0482	-0.0441	0.1906	0.0922	0.4881	4.987	29.5526	0.558
57	2.5946	-0.1762	0.2114	3.7156	-0.089	1.2026	-0.1382	-0.0153	0.701	0.2717	0.0574	-0.4765	-0.2502	0.1508	-0.0009	0.2488	-0.0333	-0.0487	0.3131	0.0132	0.534	19.9924	28.8761	-11.5766
58	1.4617	-0.9039	-0.6844	2.0278	0.4498	1.1332	0.0195	0.1779	0.4037	-0.2863	0.0841	-0.1047	-0.0746	-0.5325	0.0154	0.2537	0.0172	-0.0375	0.3604	0.1129	0.4385	14.6795	23.0179	-19.2326
59	2.5462	0.9984	-0.6204	1.9894	-0.6523	2.7776	-0.0297	0.7976	0.4191	-0.5128	0.1246	-0.0522	-0.3899	-0.2473	-0.0075	0.4154	-0.1018	0.013	0.6558	0.2435	0.4873	16.0239	9.9071	-32.1988
60	4.9428	-0.2157	-1.9652	0.0116	0.0922	0.7894	0.0455	0.2926	0.1227	-0.1849	-0.0258	-0.1851	-0.0651	0.277	0.0932	-0.1474	-0.2493	-0.2183	0.4493	0.0138	0.9526	-28.1141	-25.4194	75.8031
61	1.7473	-0.3177	-0.9261	1.437	0.149	1.4033	0.1171	-0.197	-0.1548	0.0745	-0.1338	0.1395	0.2673	-0.3559	0.141	-0.3782	-0.6038	-0.0178	0.2101	0.1415	0.7136	-19.6891	-25.4249	84.3642
62	2.8267	0.074	-0.2867	0.6269	0.2316	0.8607	0.1232	-0.2724	0.3614	-0.4771	0.2836	0.1477	-0.2991	0.028	-0.3517	0.2322	-0.0549	0.0475	0.3973	0.0355	0.6788	-13.7647	-19.2943	77.3924
63	3.0015	0.1124	-0.7556	1.6323	-0.0614	3.0929	0.0164	-0.3541	0.5358	0.5631	0.1653	0.1009	0.0737	0.3335	-0.2434	0.2856	-0.044	-0.0023	0.3392	-0.0389	0.2165	4.1794	-17.7076	77.0524
64	4.8476	-0.013	-2.7546	1.5364	0.2138	4.2252	-0.0612	0.2409	0.5055	-0.237	0.4583	0.0901	-0.2297	0.1749	-0.224	0.1331	0.0859	-0.0443	0.3316	0.0899	0.1798	7.1588	-16.1487	64.9454
65	1.567	0.9959	0.4378	2.9792	0.0954	2.2153	0.0817	-0.2732	0.2635	0.4199	-0.0118	-0.1451	0.1042	0.4122	-0.1448	0.2125	-0.0066	0.0335	0.3521	0.0721	0.3235	20.4389	-15.9378	53.9955
66	0.5275	-0.5606	-0.9304	0.8936	1.2468	1.8058	0.0822	0.1912	0.2457	-0.3822	0.0265	-0.0037	-0.4013	-0.0815	0.0005	0.3376	0.022	-0.1313	0.453	0.1358	0.3586	15.2991	-21.0404	46.2485
67	1.4798	-0.0548	-0.4069	2.9882	0.7079	1.4769	0.2059	0.0966	0.0952	-0.3404	0.079	-0.2483	-0.5061	-0.1328	-0.2926	0.3582	-0.0978	-0.0014	0.3976	0.1125	0.2653	16.8036	-30.8659	31.7725

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'C' and (resid 33 through 48 )
2	X-RAY DIFFRACTION	2	chain 'C' and (resid 49 through 93 )
3	X-RAY DIFFRACTION	3	chain 'C' and (resid 94 through 138 )
4	X-RAY DIFFRACTION	4	chain 'C' and (resid 139 through 183 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 184 through 221 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 34 through 137 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 138 through 221 )
8	X-RAY DIFFRACTION	8	chain 'D' and (resid 34 through 138 )
9	X-RAY DIFFRACTION	9	chain 'D' and (resid 139 through 183 )
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 184 through 221 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 33 through 48 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 49 through 67 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 68 through 93 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 94 through 115 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 116 through 138 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 139 through 157 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 158 through 221 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 35 through 53 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 54 through 93 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 94 through 112 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 113 through 137 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 138 through 157 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 158 through 183 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 184 through 202 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 203 through 221 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 34 through 53 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 54 through 67 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 68 through 93 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 94 through 112 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 113 through 137 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 138 through 157 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 158 through 183 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 184 through 202 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 203 through 221 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 34 through 93 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 94 through 112 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 113 through 137 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 138 through 221 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 35 through 138 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 139 through 188 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 189 through 221 )
42	X-RAY DIFFRACTION	42	chain 'I' and (resid 34 through 47 )
43	X-RAY DIFFRACTION	43	chain 'I' and (resid 48 through 67 )
44	X-RAY DIFFRACTION	44	chain 'I' and (resid 68 through 98 )
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 99 through 137 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 138 through 143 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 144 through 157 )
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 158 through 183 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 184 through 221 )
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 35 through 137 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 138 through 157 )
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 158 through 221 )
53	X-RAY DIFFRACTION	53	chain 'K' and (resid 35 through 48 )
54	X-RAY DIFFRACTION	54	chain 'K' and (resid 49 through 93 )
55	X-RAY DIFFRACTION	55	chain 'K' and (resid 94 through 113 )
56	X-RAY DIFFRACTION	56	chain 'K' and (resid 114 through 136 )
57	X-RAY DIFFRACTION	57	chain 'K' and (resid 137 through 157 )
58	X-RAY DIFFRACTION	58	chain 'K' and (resid 158 through 183 )
59	X-RAY DIFFRACTION	59	chain 'K' and (resid 184 through 221 )
60	X-RAY DIFFRACTION	60	chain 'L' and (resid 36 through 48 )
61	X-RAY DIFFRACTION	61	chain 'L' and (resid 49 through 67 )
62	X-RAY DIFFRACTION	62	chain 'L' and (resid 68 through 93 )
63	X-RAY DIFFRACTION	63	chain 'L' and (resid 94 through 115 )
64	X-RAY DIFFRACTION	64	chain 'L' and (resid 116 through 137 )
65	X-RAY DIFFRACTION	65	chain 'L' and (resid 138 through 157 )
66	X-RAY DIFFRACTION	66	chain 'L' and (resid 158 through 183 )
67	X-RAY DIFFRACTION	67	chain 'L' and (resid 184 through 221 )