PDB-8v34: Crystal structure of S. aureus TarK N-terminal domain

Basic information

• Entry: Database: PDB / ID: 8v34
• Title: Crystal structure of S. aureus TarK N-terminal domain
• Components: CDP-glycerol glycerophosphotransferase family protein
• Keywords: TRANSFERASE / glycosyltransferase / immunoglobulin-like domain
• Function / homology: : / CDP-glycerol glycerophosphotransferase activity / CDP-glycerol glycerophosphotransferase / CDP-glycerol glycerophosphotransferase, C-terminal domain / CDP-glycerol glycerophosphotransferase, N-terminal domain / CDP-Glycerol:Poly(glycerophosphate) glycerophosphotransferase / teichoic acid biosynthetic process / plasma membrane / CDP-glycerol glycerophosphotransferase family protein
• Biological species: Staphylococcus aureus (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3 Å
• Authors: Li, F.K.K. / Strynadka, N.C.J.

Funding support

Canada, United States, 4items

Organization	Grant number	Country
Natural Sciences and Engineering Research Council (NSERC, Canada)		Canada
Canadian Institutes of Health Research (CIHR)		Canada
Howard Hughes Medical Institute (HHMI)		United States
Canada Research Chairs		Canada

• Citation: Journal: Sci Adv / Year: 2024; Title: Cryo-EM analysis of TarL, a polymerase in wall teichoic acid biogenesis central to virulence and antibiotic resistance.; Authors: Franco K K Li / Liam J Worrall / Robert T Gale / Eric D Brown / Natalie C J Strynadka / ; Abstract: Wall teichoic acid (WTA), a covalent adduct of Gram-positive bacterial cell wall peptidoglycan, contributes directly to virulence and antibiotic resistance in pathogenic species. Polymerization of the WTA ribitol-phosphate chain is catalyzed by TarL, a member of the largely uncharacterized TagF-like family of membrane-associated enzymes. We report the cryo-electron microscopy structure of TarL, showing a tetramer that forms an extensive membrane-binding platform of monotopic helices. TarL is composed of an amino-terminal immunoglobulin-like domain and a carboxyl-terminal glycosyltransferase-B domain for ribitol-phosphate polymerization. The active site of the latter is complexed to donor substrate cytidine diphosphate-ribitol, providing mechanistic insights into the catalyzed phosphotransfer reaction. Furthermore, the active site is surrounded by electropositive residues that serve to retain the lipid-linked acceptor for polymerization. Our data advance general insight into the architecture and membrane association of the still poorly characterized monotopic membrane protein class and present molecular details of ribitol-phosphate polymerization that may aid in the design of new antimicrobials.

History

Deposition	Nov 26, 2023	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 3, 2024	Provider: repository / Type: Initial release

Assembly

Deposited unit

B: CDP-glycerol glycerophosphotransferase family protein

A: CDP-glycerol glycerophosphotransferase family protein

C: CDP-glycerol glycerophosphotransferase family protein

D: CDP-glycerol glycerophosphotransferase family protein

E: CDP-glycerol glycerophosphotransferase family protein

F: CDP-glycerol glycerophosphotransferase family protein

G: CDP-glycerol glycerophosphotransferase family protein

H: CDP-glycerol glycerophosphotransferase family protein

I: CDP-glycerol glycerophosphotransferase family protein

J: CDP-glycerol glycerophosphotransferase family protein

Summary:

• 205 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	204,599	10
Polymers	204,599	10
Non-polymers	0	0
Water	0

1

B: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

2

A: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

3

C: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

4

D: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

5

E: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

6

F: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

7

G: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

8

H: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

9

I: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

10

J: CDP-glycerol glycerophosphotransferase family protein

Summary:

• defined by author
• 20.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	20,460	1
Polymers	20,460	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	89.885, 93.674, 136.760
Angle α, β, γ (deg.)	90.00, 91.48, 90.00
Int Tables number	4
Space group name H-M	P1211

Components

#1: Protein

B A C D E F G H I J
CDP-glycerol glycerophosphotransferase family protein

Details:

Mass: 20459.881 Da / Num. of mol.: 10 / Fragment: residues 1-172
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Gene: tagF_3 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A6B5GWD3

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.81 ų/Da / Density % sol: 56.28 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 8.5 ; Details: 0.1 M Tris pH 8.5, 100 mM NaCl, 75 mM MgCl2, 33% PEG 400

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 0.9795 Å
• Detector: Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Mar 10, 2018
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9795 Å / Relative weight: 1
• Reflection: Resolution: 3→47.49 Å / Num. obs: 45589 / % possible obs: 99.66 % / Redundancy: 3.4 % / CC_1/2: 0.998 / CC star: 0.999 / Net I/σ(I): 11.96
• Reflection shell: Resolution: 3→3.107 Å / Redundancy: 3.6 % / Mean I/σ(I) obs: 1.68 / Num. unique obs: 4546 / CC_1/2: 0.676 / CC star: 0.898 / % possible all: 99.74

Processing

Software

Name	Version	Classification
PHENIX	1.19.2_4158	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3→47.49 Å / SU ML: 0.44 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 31.05 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.2877	2279	5 %
Rwork	0.236	-	-
obs	0.2386	45567	99.69 %

• 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→47.49 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13127	0	0	0	13127

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	13396
X-RAY DIFFRACTION	f_angle_d	0.567	18194
X-RAY DIFFRACTION	f_dihedral_angle_d	4.565	1743
X-RAY DIFFRACTION	f_chiral_restr	0.047	2022
X-RAY DIFFRACTION	f_plane_restr	0.004	2369

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
3-3.07	0.3709	142	0.3272	2698	X-RAY DIFFRACTION	100
3.07-3.14	0.3667	141	0.3109	2674	X-RAY DIFFRACTION	100
3.14-3.21	0.3591	142	0.2946	2696	X-RAY DIFFRACTION	100
3.21-3.3	0.3294	141	0.299	2673	X-RAY DIFFRACTION	100
3.3-3.4	0.3655	142	0.2915	2706	X-RAY DIFFRACTION	100
3.4-3.51	0.3451	143	0.2668	2706	X-RAY DIFFRACTION	100
3.51-3.63	0.3427	140	0.2543	2674	X-RAY DIFFRACTION	100
3.63-3.78	0.3158	142	0.2655	2699	X-RAY DIFFRACTION	100
3.78-3.95	0.2866	142	0.2474	2700	X-RAY DIFFRACTION	100
3.95-4.16	0.2851	144	0.2439	2717	X-RAY DIFFRACTION	100
4.16-4.42	0.271	141	0.2076	2693	X-RAY DIFFRACTION	100
4.42-4.76	0.2247	143	0.1862	2717	X-RAY DIFFRACTION	100
4.76-5.24	0.2435	142	0.1901	2698	X-RAY DIFFRACTION	100
5.24-6	0.2745	143	0.2163	2722	X-RAY DIFFRACTION	100
6-7.55	0.3351	144	0.2645	2735	X-RAY DIFFRACTION	100
7.55-47.49	0.2443	147	0.2173	2780	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	5.7701	-0.1848	0.8998	4.3832	4.93	5.652	0.3556	0.3077	0.4414	-0.3575	-0.211	0.1575	-0.0169	-0.0595	-0.1469	0.7291	0.0368	0.1347	0.4299	0.0145	0.5362	22.4721	20.0407	12.988
2	7.8487	-4.3048	-0.7244	4.3426	-1.8954	6.8574	0.3676	0.2382	-0.278	-0.2034	0.1943	0.4239	-0.0056	-0.2979	-0.4285	0.7104	-0.0821	0.1002	0.529	-0.0112	0.537	19.8503	13.3269	15.9278
3	6.9208	-0.2556	0.7604	9.8471	0.4115	7.8743	0.1892	0.2092	0.3738	-1.591	-0.1722	-0.8452	0.083	-0.3058	-0.0729	0.693	0.0925	0.1616	0.6125	-0.1	0.4414	25.5676	14.8443	7.2986
4	0.3503	1.4425	-1.1971	5.0944	-4.1365	3.3973	0.3482	0.4932	-1.7364	-2.2729	-1.9678	-1.6391	2.638	0.8864	1.942	1.252	0.3812	0.0714	1.6861	-0.0664	1.6136	49.9247	17.6246	4.2525
5	9.3803	4.4443	-1.4202	7.3905	-3.3648	2.7337	-1.2329	-0.0511	-1.8958	-0.1022	0.418	-0.9716	-0.2872	-0.695	0.1247	1.1259	0.3819	0.3111	0.7504	0.0079	1.0747	40.5196	15.9042	5.6913
6	8.8055	-4.0175	1.3791	3.5724	-2.6827	3.4585	0.2416	-0.92	-0.8389	-0.2399	0.2827	1.7606	2.0938	-0.1833	-0.5035	0.7305	-0.1091	-0.0618	0.6822	-0.0295	0.7153	32.2321	-0.0123	23.3885
7	5.6821	-1.5934	2.9946	8.5297	-1.5706	7.3025	0.3135	0.7042	-0.5212	-1.0597	0.3963	-0.5565	-0.0055	0.4593	-0.6362	0.5563	0.1096	0.1262	0.6408	-0.1664	0.5635	32.365	5.9247	9.8897
8	4.6378	4.658	1.4038	4.7444	-0.856	4.0819	-0.2475	0.6751	0.4838	-0.4907	0.3292	0.4492	-0.4186	0.1205	-0.2842	0.5404	-0.0398	0.1751	0.5001	0.0946	0.8121	4.2448	25.3405	31.0418
9	6.1183	0.808	-2.5199	9.0819	-3.6696	9.2086	0.2503	-0.0467	0.3112	-0.3995	-0.1145	0.0047	-0.0065	0.3184	-0.0263	0.2822	0.027	0.0868	0.4009	-0.0119	0.3653	10.7784	17.2774	31.455
10	0.8393	0.2735	0.3434	3.1572	-2.305	2.3654	0.2569	-0.6298	0.1715	1.7846	-0.1023	-0.3305	0.1301	-0.0362	-0.2235	0.8987	-0.179	0.169	0.675	-0.1119	0.5097	9.0473	12.434	41.8718
11	2.4436	2.7988	-1.2642	3.4601	-2.276	7.0074	-0.1148	-0.4117	0.5825	1.6221	0.2413	1.6387	-0.9085	1.3594	0.1564	0.7847	0.0904	0.212	0.5862	-0.1383	0.9232	10.8583	27.2604	37.569
12	1.8398	-0.0233	0.1378	1.1576	0.5208	0.2651	-0.1441	-0.7782	2.5219	0.2218	0.0472	1.3393	-0.2921	0.235	-0.4532	-0.7255	0.2916	0.3454	0.8741	0.4649	2.3212	-10.213	25.4178	31.7837
13	1.5177	-2.4981	-1.1307	6.7311	4.561	3.7763	0.4153	-0.7535	-1.3137	-0.3777	1.254	4.5059	-1.4053	-1.6893	-1.3499	1.796	0.361	0.1557	1.1094	0.9988	2	-20.6233	20.4738	39.5403
14	6.8617	-4.9974	-0.6658	3.796	-0.9941	7.7005	0.8235	-0.621	0.7965	1.3118	-0.2643	2.504	0.3753	0.5397	2.3812	0.7048	-0.0989	0.7776	0.7918	-0.0478	1.2644	-10.2417	19.7295	40.1566
15	8.0261	7.213	2.4314	8.6846	-1.7535	8.7184	1.109	-0.3403	-1.6146	-0.9183	0.1891	-0.9649	1.4945	0.6105	-1.0347	0.8895	0.0265	0.0078	0.4684	-0.2018	0.989	1.9454	-1.9135	34.6903
16	5.1869	0.1321	-0.1398	6.5365	-2.5201	4.4357	0.7292	-1.0176	0.3845	1.0941	-0.3375	0.0345	-0.0048	-0.7657	-0.4007	0.7434	-0.1336	0.0693	0.6843	-0.049	0.4394	0.069	11.0525	41.8758
17	6.4264	-0.4836	2.0031	7.2188	0.0291	1.9775	-0.1822	-0.2411	-0.361	0.4835	0.0137	0.0851	0.6837	-0.4815	0.1578	0.8559	-0.0882	0.252	0.4659	-0.0206	0.5685	24.5984	45.5943	21.313
18	2.5399	-1.1728	1.1934	2.4822	3.3349	7.4861	-2.6157	-0.3099	0.0234	0.6784	3.0787	-1.01	-1.0221	1.0758	0.1567	0.8606	0.1059	-0.0451	0.5241	-0.1397	0.65	22.0876	52.6035	20.8571
19	4.4799	2.083	0.7472	3.4566	4.3043	7.4076	0.1166	-0.9	-0.1779	1.033	-0.2933	-1.601	0.1376	0.533	-0.0358	0.7966	0.1249	-0.0893	0.602	-0.0529	0.7069	32.4041	56.078	26.9811
20	5.2682	3.5425	-0.2306	3.4388	-1.565	7.3645	-1.2318	0.758	-1.1466	-0.0095	0.6853	-2.3596	-0.1042	0.4177	0.3494	0.9231	-0.0928	0.4998	0.7044	-0.0933	1.5798	39.5383	47.0488	9.1624
21	7.143	0.1203	1.3952	5.0826	-2.0185	1.0743	-1.0508	-2.441	0.7943	2.1002	0.5171	2.0086	0.2019	1.7488	0.3383	1.4053	-0.0526	0.2816	0.8054	0.0082	0.7018	28.2524	69.8974	17.9539
22	0.4247	0.5354	0.3344	2.5674	-1.8763	3.8343	-0.2628	-0.0374	-0.0665	1.7883	0.6555	-1.2438	-0.4318	0.483	-0.2584	0.4839	-0.0805	0.0508	0.6404	-0.0358	0.7987	36.962	57.9653	19.0371
23	7.6352	-1.5557	3.0169	2.3172	-3.0318	7.5384	-0.3633	-0.5306	1.0312	0.0213	0.02	0.1411	-0.2	-0.3404	0.3622	0.589	-0.2096	-0.0814	1.0463	-0.1842	0.6072	25.7974	7.4085	62.1497
24	7.9136	8.4178	8.2792	9.1502	8.3322	9.043	0.8008	-1.3223	-1.4932	1.1652	-0.0851	-1.5753	2.1022	1.0748	-1.0006	0.744	0.0316	-0.1227	1.3152	-0.3069	0.6499	33.6577	-1.2527	63.1541
25	4.7936	2.2638	-0.1514	2.9513	3.271	6.4951	-0.4938	0.0913	0.0408	0.595	0.7675	-0.1527	0.6541	0.7697	-0.2499	0.5939	-0.0237	-0.0576	0.7765	-0.0706	0.4932	27.3866	-0.4704	56.7564
26	7.3417	3.7072	4.0467	4.4069	4.8521	5.0742	0.2719	-0.8644	-0.8648	0.3717	0.0931	-0.9312	1.5839	-0.0805	-0.3391	0.9691	-0.2363	-0.0431	1.0043	-0.0502	0.652	22.1971	-7.576	60.8281
27	3.966	-0.3083	0.7141	3.6277	2.0363	0.9692	-0.6634	-2.0146	1.1609	1.5558	0.1394	-1.0384	0.6927	0.3568	-0.201	0.742	-0.2402	-0.1362	1.3557	-0.6226	0.6295	21.9575	7.5752	70.6562
28	6.1115	4.0149	4.9252	3.4178	1.5808	7.3964	-1.8602	-0.9453	0.6904	-0.0353	-0.2428	0.9404	0.9058	-1.0395	2.3393	1.6359	0.2967	0.1894	2.2735	-0.6182	1.1279	2.1161	10.3909	75.2319
29	4.8971	2.3291	-2.5433	2.6458	1.5021	6.5264	1.953	-1.9561	-0.0618	0.9925	-0.6111	1.289	1.266	-4.2034	0.6348	0.82	-0.4946	0.0024	2.2735	-0.3299	0.8979	10.2024	6.4398	71.1181
30	3.2578	2.3511	1.2531	8.3167	-3.9672	4.5104	-0.2749	0.1033	-0.3636	0.0032	0.3161	0.5041	-0.4124	2.0214	0.004	0.4023	0.0889	0.034	0.8719	-0.0133	0.306	10.6544	-2.3542	47.0122
31	3.7166	0.0415	2.0709	6.5071	2.7486	9.017	0.4088	-1.0198	-0.1066	2.183	0.2645	0.5725	0.4508	0.2838	-0.7579	0.8631	-0.172	-0.0222	0.7966	0.0265	0.5134	13.0777	-3.2904	62.0049
32	0.8454	-0.2268	0.8778	8.7012	-5.8701	4.3249	0.2273	-1.2351	-0.4039	-0.5122	0.3711	0.2208	2.8257	-1.1018	-0.246	0.7021	0.1255	-0.1245	1.2134	0.0757	0.639	46.8986	59.947	51.3233
33	2.129	-1.8929	0.3448	9.0071	-2.2547	2.8817	-0.1701	-0.4534	0.0037	0.3875	0.2449	0.3325	-0.1233	-0.5298	-0.0086	0.6524	0.0439	-0.0307	0.9145	0.1235	0.6806	40.1526	65.8639	51.5957
34	4.3632	-3.3476	3.0094	7.9711	-0.3088	3.6197	-0.3771	-0.4746	0.8969	0.9496	-0.085	-1.2054	-1.8565	-0.0313	0.6102	0.8044	-0.1839	-0.1211	0.6372	0.0293	0.7088	43.5011	75.6969	45.3939
35	9.2219	1.6927	-6.193	3.2973	-1.1076	4.1535	1.0087	0.1411	2.7843	1.3902	0.0933	-2.4896	0.3118	2.2767	-0.8716	0.669	0.0682	-0.3702	1.269	0.2064	1.0656	48.646	68.3681	58.8168
36	2.2706	-0.4293	-2.3859	5.177	4.1959	5.2588	-0.8758	-1.6798	-1.7152	2.0828	0.6078	0.1835	1.4313	3.8624	0.0952	0.8356	0.4016	0.2177	1.4554	0.0904	0.9102	58.1867	53.8407	42.6866
37	4.6387	-6.3542	2.9296	2.0265	-1.5621	2.0207	2.1832	3.8215	0.8059	-1.9707	-3.3746	-2.737	7.0571	2.275	0.1079	3.0536	0.5263	0.0236	1.6151	0.4155	1.4435	65.6414	57.7972	33.1208
38	3.76	1.5486	3.4688	8.0725	0.8284	3.6655	-0.7298	-0.5418	-1.4299	0.3209	-0.1338	-1.3359	-1.3666	1.2934	0.8168	0.7258	-0.1318	-0.0726	1.4888	0.4675	0.8905	58.9186	62.8446	39.3965
39	5.2224	2.4128	-1.1402	3.667	3.1595	5.5968	-0.291	-0.1712	0.2595	-1.5043	-0.274	0.8686	-2.1676	-1.4489	0.1063	0.7315	0.1653	-0.1016	0.7073	-0.1742	0.4949	37.3444	69.7844	30.8281
40	3.9155	-2.626	1.0593	6.9304	-2.5181	8.73	-1.221	-0.2579	0.1208	0.0929	-0.6554	-1.8504	-1.6707	1.5836	1.6628	0.7428	-0.0932	-0.134	0.9148	0.1508	0.6801	49.0041	71.5601	39.1077
41	8.2322	-2.6469	1.7915	3.2807	2.1341	3.6458	-0.7216	-0.4578	0.1802	2.026	-1.3299	-3.2959	-0.9343	1.662	1.57	0.9085	-0.0655	-0.5821	0.9385	0.3934	1.6292	-12.9192	35.6022	3.5097
42	4.4322	1.3568	4.3348	3.6045	-1.7772	7.2227	0.3888	-1.5676	-0.7852	-0.752	-0.4178	-0.0244	1.8894	0.6497	0.547	1.276	0.2864	-0.2396	0.9086	0.2502	1.5255	-0.8679	24.6066	8.8461
43	7.4331	1.0617	-4.3892	0.3671	-1.2163	5.674	-0.6629	0.4184	-2.1842	-0.3708	0.3172	-3.2971	1.6981	0.0667	0.2993	0.4968	0.2955	-0.0053	0.5462	0.1511	1.9614	-14.3776	20.5205	-3.3887
44	4.1493	3.1847	-0.9808	8.0408	-2.8467	5.2708	-0.2815	-0.7988	-0.7485	0.1793	-0.1001	-2.4193	-1.3818	1.347	-0.0814	0.6035	0.0904	0.0972	0.9597	0.1128	1.4302	-7.4804	31.8971	-1.3484
45	9.483	2.6106	5.0838	8.6336	1.6253	9.9408	0.5015	-1.6812	-1.0523	0.3366	-0.0211	-2.1423	0.9833	-0.3624	-0.3375	0.7511	0.0565	-0.0497	0.9378	0.3011	1.1629	-16.6507	25.8008	2.3257
46	4.3519	4.6879	2.6372	5.7639	1.215	9.1407	-0.6919	-2.9092	-0.0373	-0.3292	-0.9376	1.5493	-0.8206	-2.2914	2.0451	1.8298	0.4359	-0.0944	1.4533	-0.2028	1.0542	-34.1352	37.6432	16.9936
47	8.8372	-0.0669	-2.7586	3.2151	-4.02	6.621	0.3842	-1.4422	1.3352	0.3753	1.1945	0.0928	-2.4394	0.4041	-1.2528	1.0485	0.1036	0.0758	1.3803	-0.1321	0.5456	-28.0307	31.4083	11.6269
48	4.745	-1.4954	4.7022	7.0376	-0.7979	9.2633	1.1042	-0.5486	-0.5657	-0.9595	-0.5708	0.629	1.0604	-0.2363	-0.3035	0.722	0.1348	0.0258	0.5815	0.0845	0.9042	-25.2603	31.5495	-4.2427
49	3.2483	-3.0402	2.4724	7.2023	-4.9471	3.4239	1.5323	-0.8818	-0.8859	0.3049	0.3304	1.5681	0.6052	-0.6981	-1.7641	0.7849	0.1577	0.007	0.6324	0.099	0.7846	-26.2516	28.7876	-3.3952
50	6.6282	-2.0817	-3.0177	6.9534	1.5422	5.7067	-0.4313	0.5643	-0.6446	-0.6449	-0.0094	0.2012	0.4127	-0.6185	0.3877	0.6972	-0.1413	0.0848	0.5252	-0.0482	0.5462	2.3737	53.3556	24.7792
51	6.8313	3.5422	-1.4813	5.4509	-1.2647	4.5645	-0.3101	-0.4985	-0.4306	0.1588	-0.4376	0.5781	-0.0244	-0.3548	0.658	0.7435	0.1276	0.0877	0.5391	-0.1066	0.6212	-8.1079	54.3512	38.6003
52	0.8233	0.2031	1.5074	9.2821	4.5734	5.7696	-1.316	-0.2315	0.0602	-1.1881	2.1072	-0.3313	-0.9219	1.0483	-0.8744	0.6954	-0.2886	0.0747	0.9045	-0.1189	0.8114	49.2867	10.1599	48.3231
53	8.3321	0.6137	-0.9938	4.0185	-4.7538	6.5538	-0.5028	0.4601	-0.0166	0.5107	0.7138	-0.3686	0.1186	-0.0206	-0.184	0.5403	-0.2645	0.0893	1.1307	-0.3593	0.6132	45.8946	5.8206	48.8752
54	5.2896	-1.0722	-2.084	4.7677	0.7086	6.3141	-0.2937	-0.6419	1.1657	-0.5667	0.2039	0.1541	-1.0804	0.0921	0.2273	0.669	-0.1652	-0.1316	0.7194	-0.1418	0.7656	38.8877	10.3966	45.659
55	5.6032	-3.1883	-1.4013	3.2242	0.7335	8.7043	0.318	-0.5626	1.1343	-0.117	0.941	-0.96	-1.5718	0.6278	-0.5549	0.7232	-0.2792	0.0693	0.6757	-0.2339	0.7338	45.6461	12.0937	39.9925
56	8.3586	-0.2316	5.1854	5.9973	-3.2656	4.9008	1.7877	1.1986	-0.4807	-2.5586	-0.236	0.9935	0.8397	2.4349	-1.5454	1.1758	-0.1507	-0.1082	1.8762	-0.6436	1.735	68.897	0.2571	36.0737
57	4.0296	5.0196	0.4453	8.5097	-1.6327	2.7509	-0.3288	0.128	-1.6696	-1.0959	-1.2944	0.5456	-1.1998	1.1557	2.3953	1.0835	-0.3514	0.2269	1.1685	0.0433	1.3126	60.5207	4.8967	34.6184
58	5.8771	0.8854	0.677	2.7398	2.8524	3.3396	-0.3884	-0.3381	0.649	0.0807	-0.1276	1.7569	0.9005	-0.3616	0.1276	0.8732	-0.1293	-0.1131	0.7234	0.0376	0.8851	38.8203	-8.5654	34.1554
59	2.3158	0.501	2.2712	7.5927	3.7168	4.0881	-0.4408	0.174	0.4312	-1.7221	0.1349	-0.3816	-1.2926	1.4972	0.1334	1.154	-0.3509	0.0472	0.8925	-0.074	0.5386	46.8104	3.6645	32.1338
60	6.4468	0.0046	0.021	6.2144	0.9227	0.6126	-0.2641	-0.5342	-0.4463	-0.5398	0.7999	0.6053	0.4412	0.3533	-0.4844	0.7688	-0.1182	-0.1429	1.1158	0.3441	0.7186	24.2265	56.9773	58.5067
61	3.8845	-2.3648	1.6694	4.4672	-3.2142	8.8153	0.3111	-0.4293	-1.3614	-0.3693	0.2896	-0.3424	1.2374	-0.5324	-0.4392	1.1117	-0.1573	-0.2611	0.8413	0.2302	1.3311	16.4855	53.9404	52.4437
62	1.6099	1.0294	0.1931	4.9217	-3.7952	3.6277	0.7296	-1.8644	-0.5602	2.2426	0.5905	1.1718	-0.8168	-1.3781	-1.438	1.1894	0.071	0.0637	2.3211	0.9042	1.5672	6.3259	61.1617	73.6441
63	3.8795	-3.0284	4.4292	4.3667	-2.5378	4.7284	0.7852	-1.3193	-1.6961	-1.2364	-0.2532	0.8128	0.6819	-0.1802	-0.3861	0.4022	-0.1354	0.0958	0.9265	0.34	0.9805	9.2576	67.0206	54.5407
64	2.1891	3.6811	3.6399	5.1465	5.7201	4.99	-0.3214	-0.7611	0.3219	-0.9413	-0.4629	0.9265	0.2013	-0.4309	0.701	1.2188	0.0567	-0.0927	0.8811	-0.0721	0.7198	14.6206	39.2787	-4.6065
65	6.8125	5.276	1.5032	6.5441	0.7109	9.3817	0.0098	-0.9477	0.7253	1.985	0.0346	0.9212	0.4078	-0.2327	0.0373	1.1277	0.1556	0.0961	0.695	-0.0028	0.6425	3.8035	38.625	-9.79
66	4.7963	-0.856	5.6231	4.6142	-1.3177	6.4642	-0.8904	1.0236	1.3911	0.0043	-0.6358	0.2444	-0.5423	0.6125	1.7859	1.0916	-0.0944	-0.0792	0.7568	0.1638	0.906	4.3208	44.2736	-19.845
67	8.3087	6.5504	-2.7548	5.2	-2.1725	0.9264	-0.0772	0.2162	3.5434	1.8358	-0.2562	1.2537	1.5152	0.466	0.8972	1.3473	-0.0773	-0.4274	1.0523	-0.1366	1.14	10.7815	47.8185	-6.1257
68	6.0424	0.7867	2.3387	6.6187	5.6821	5.3835	-0.4162	0.4871	-0.2593	-0.9515	2.362	-1.3929	-2.466	3.6252	-2.1385	1.0277	-0.3102	-0.1552	1.9538	-0.1408	1.5187	22.8802	33.9977	-16.1759
69	2.2322	-2.2798	1.5195	3.7841	-2.7251	2.9226	0.6045	-1.1201	0.3922	0.1044	-0.2917	0.4136	-0.0517	-0.6842	-0.6236	0.7772	-0.1165	0.034	0.6144	-0.107	0.8959	1.0465	30.4705	-30.0865
70	5.5363	-0.0677	0.7473	7.9032	3.4949	3.0102	0.3289	0.103	0.2238	-0.4128	0.058	-1.7618	-1.808	1.4724	-0.2465	1.0269	-0.3643	-0.0083	0.834	0.0636	0.8201	11.5954	39.5282	-24.4916

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'B' and (resid 5 through 40 )
2	X-RAY DIFFRACTION	2	chain 'B' and (resid 41 through 70 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 71 through 102 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 103 through 118 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 119 through 130 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 131 through 142 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 143 through 169 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 3 through 16 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 17 through 70 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 71 through 84 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 85 through 94 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 95 through 103 )
13	X-RAY DIFFRACTION	13	chain 'A' and (resid 104 through 118 )
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 119 through 130 )
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 131 through 142 )
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 143 through 168 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 3 through 57 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 58 through 68 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 69 through 84 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 85 through 130 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 131 through 142 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 143 through 169 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 5 through 27 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 28 through 40 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 41 through 70 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 71 through 85 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 86 through 105 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 106 through 117 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 118 through 130 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 131 through 142 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 143 through 168 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 5 through 16 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 17 through 69 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 70 through 84 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 85 through 94 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 95 through 105 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 106 through 118 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 119 through 130 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 131 through 142 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 143 through 168 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 8 through 25 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 26 through 34 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 35 through 45 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 46 through 67 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 68 through 102 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 103 through 118 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 119 through 130 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 131 through 156 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 157 through 168 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 6 through 95 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 96 through 168 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 5 through 16 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 17 through 27 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 28 through 70 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 71 through 101 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 102 through 113 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 114 through 130 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 131 through 142 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 143 through 169 )
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 5 through 68 )
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 69 through 93 )
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 94 through 130 )
63	X-RAY DIFFRACTION	63	chain 'I' and (resid 131 through 169 )
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 1 through 16 )
65	X-RAY DIFFRACTION	65	chain 'J' and (resid 17 through 68 )
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 69 through 85 )
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 86 through 93 )
68	X-RAY DIFFRACTION	68	chain 'J' and (resid 94 through 130 )
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 131 through 142 )
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 143 through 168 )