PDB-3zwg: Crystal structure of the pore-forming toxin FraC from Actinia fra...

Basic information

• Entry: Database: PDB / ID: 3zwg
• Title: Crystal structure of the pore-forming toxin FraC from Actinia fragacea (form 2)
• Components: FRAGACEATOXIN C
• Keywords: TOXIN / ION TRANSPORT / MEMBRANE PROTEIN / ACTINOPORINS

Function / homology

Function:

nematocyst / pore complex assembly / cytolysis in another organism / other organism cell membrane / channel activity / pore complex / monoatomic cation transport / toxin activity / lipid binding / extracellular region / identical protein binding

Domain/homology:

Sea anemone actinoporin-like / Sea anemone cytotoxic protein / Cytolysin/lectin / Cytolysin/lectin / Mutm (Fpg) Protein; Chain: A, domain 2 / Sandwich / Mainly Beta

Component:

DELTA-actitoxin-Afr1a

• Biological species: ACTINIA FRAGACEA (sea anemone)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / OTHER / Resolution: 3 Å
• Authors: Mechaly, A.E. / Bellomio, A. / Morante, K. / Gonzalez-Manas, J.M. / Guerin, D.M.A.
• Citation: Journal: J.Struct.Biol. / Year: 2012; Title: Pores of the Toxin Frac Assemble Into 2D Hexagonal Clusters in Both Crystal Structures and Model Membranes.; Authors: Mechaly, A.E. / Bellomio, A. / Morante, K. / Agirre, J. / Gil-Carton, D. / Valle, M. / Gonzalez-Manas, J.M. / Guerin, D.M.A.

History

Deposition	Jul 29, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 4, 2012	Provider: repository / Type: Initial release
Revision 1.1	Nov 7, 2012	Group: Database references
Revision 1.2	May 8, 2024	Group: Data collection / Database references / Other Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf

Assembly

Deposited unit

A: FRAGACEATOXIN C

B: FRAGACEATOXIN C

C: FRAGACEATOXIN C

D: FRAGACEATOXIN C

E: FRAGACEATOXIN C

F: FRAGACEATOXIN C

G: FRAGACEATOXIN C

H: FRAGACEATOXIN C

I: FRAGACEATOXIN C

J: FRAGACEATOXIN C

K: FRAGACEATOXIN C

L: FRAGACEATOXIN C

M: FRAGACEATOXIN C

N: FRAGACEATOXIN C

O: FRAGACEATOXIN C

Summary:

• 296 kDa, 15 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	296,195	15
Polymers	296,195	15
Non-polymers	0	0
Water	0	0

1

A: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

2

B: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

3

C: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

4

D: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

5

E: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

6

F: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

7

G: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

8

H: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

9

I: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

10

J: FRAGACEATOXIN C

Summary:

• defined by software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

11

K: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

12

L: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

13

M: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

14

N: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

15

O: FRAGACEATOXIN C

Summary:

• defined by author&software
• 19.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,746	1
Polymers	19,746	1
Non-polymers	0	0
Water	0

Symmetry operations:

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

Calculated values:

Method	PISA

Unit cell

Length a, b, c (Å)	118.770, 118.770, 431.822
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	149
Space group name H-M	P312

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
7	1
8	1
9	1
10	1
11	1
12	1
13	1
14	1
15	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	CHAIN A AND (RESSEQ 2:179 )
2	1	1	CHAIN B AND (RESSEQ 2:179 )
3	1	1	CHAIN C AND (RESSEQ 2:179 )
4	1	1	CHAIN D AND (RESSEQ 2:179 )
5	1	1	CHAIN E AND (RESSEQ 2:179 )
6	1	1	CHAIN F AND (RESSEQ 2:179 )
7	1	1	CHAIN G AND (RESSEQ 2:179 )
8	1	1	CHAIN H AND (RESSEQ 2:179 )
9	1	1	CHAIN I AND (RESSEQ 2:179 )
10	1	1	CHAIN J AND (RESSEQ 2:179 )
11	1	1	CHAIN K AND (RESSEQ 2:179 )
12	1	1	CHAIN L AND (RESSEQ 2:179 )
13	1	1	CHAIN M AND (RESSEQ 2:179 )
14	1	1	CHAIN N AND (RESSEQ 2:179 )
15	1	1	CHAIN O AND (RESSEQ 2:179 )

Components

#1: Protein

A B C D E F G H I J K L M N O
FRAGACEATOXIN C / FRAC

Details:

Mass: 19746.303 Da / Num. of mol.: 15 / Source method: isolated from a natural source / Source: (natural) ACTINIA FRAGACEA (sea anemone) / References: UniProt: B9W5G6

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION

Sample preparation

• Crystal: Density Matthews: 2.91 ų/Da / Density % sol: 57.77 % / Description: NONE
• Crystal grow: Details: 4M SODIUM FORMATE

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.9762
• Detector: Type: ADSC CCD / Detector: CCD
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9762 Å / Relative weight: 1
• Reflection: Resolution: 3→66.14 Å / Num. obs: 68444 / % possible obs: 97.4 % / Observed criterion σ(I): 0 / Redundancy: 3.7 % / B_iso Wilson estimate: 42.58 Ų / R_merge(I) obs: 0.13 / Net I/σ(I): 8.9

Processing

Software

Name	Version	Classification
PHENIX	(PHENIX.REFINE)	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure: OTHER
Starting model: NONE

Resolution: 3→58.969 Å / SU ML: 0.8 / σ(F): 0 / Phase error: 25.65 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.2501	3455	5.1 %
Rwork	0.2041	-	-
obs	0.2065	68219	96.74 %

• Solvent computation: Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 17.984 Ų / k_sol: 0.317 e/ų

Displacement parameters

	Baniso -1	Baniso -2	Baniso -3
1-	6.289 Å2	0 Å2	0 Å2
2-	-	6.289 Å2	0 Å2
3-	-	-	-12.578 Å2

Refinement step

Cycle: LAST / Resolution: 3→58.969 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	20835	0	0	0	20835

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	21360
X-RAY DIFFRACTION	f_angle_d	1.207	28920
X-RAY DIFFRACTION	f_dihedral_angle_d	12.515	7530
X-RAY DIFFRACTION	f_chiral_restr	0.087	3015
X-RAY DIFFRACTION	f_plane_restr	0.005	3705

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	1389	X-RAY DIFFRACTION	POSITIONAL
1	2	B	1389	X-RAY DIFFRACTION	POSITIONAL	0.049
1	3	C	1389	X-RAY DIFFRACTION	POSITIONAL	0.046
1	4	D	1389	X-RAY DIFFRACTION	POSITIONAL	0.054
1	5	E	1389	X-RAY DIFFRACTION	POSITIONAL	0.053
1	6	F	1389	X-RAY DIFFRACTION	POSITIONAL	0.052
1	7	G	1389	X-RAY DIFFRACTION	POSITIONAL	0.049
1	8	H	1389	X-RAY DIFFRACTION	POSITIONAL	0.054
1	9	I	1389	X-RAY DIFFRACTION	POSITIONAL	0.05
1	10	J	1389	X-RAY DIFFRACTION	POSITIONAL	0.047
1	11	K	1389	X-RAY DIFFRACTION	POSITIONAL	0.048
1	12	L	1389	X-RAY DIFFRACTION	POSITIONAL	0.048
1	13	M	1389	X-RAY DIFFRACTION	POSITIONAL	0.05
1	14	N	1389	X-RAY DIFFRACTION	POSITIONAL	0.052
1	15	O	1389	X-RAY DIFFRACTION	POSITIONAL	0.047

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
3-3.0411	0.3782	147	0.2798	2625	X-RAY DIFFRACTION	98
3.0411-3.0846	0.3663	145	0.2964	2547	X-RAY DIFFRACTION	98
3.0846-3.1306	0.3109	128	0.2601	2632	X-RAY DIFFRACTION	98
3.1306-3.1795	0.3153	148	0.2404	2581	X-RAY DIFFRACTION	98
3.1795-3.2316	0.3609	120	0.233	2574	X-RAY DIFFRACTION	98
3.2316-3.2873	0.2892	133	0.2314	2618	X-RAY DIFFRACTION	98
3.2873-3.3471	0.2421	131	0.2108	2589	X-RAY DIFFRACTION	98
3.3471-3.4115	0.2583	157	0.202	2570	X-RAY DIFFRACTION	97
3.4115-3.4811	0.2394	123	0.1933	2638	X-RAY DIFFRACTION	98
3.4811-3.5568	0.2511	143	0.1877	2584	X-RAY DIFFRACTION	98
3.5568-3.6395	0.2708	133	0.1952	2586	X-RAY DIFFRACTION	98
3.6395-3.7305	0.2553	146	0.2184	2655	X-RAY DIFFRACTION	98
3.7305-3.8314	0.2375	154	0.1914	2570	X-RAY DIFFRACTION	98
3.8314-3.9441	0.2566	144	0.1804	2599	X-RAY DIFFRACTION	98
3.9441-4.0714	0.2258	148	0.1833	2593	X-RAY DIFFRACTION	98
4.0714-4.2169	0.229	148	0.1852	2592	X-RAY DIFFRACTION	98
4.2169-4.3856	0.2296	151	0.1814	2631	X-RAY DIFFRACTION	98
4.3856-4.5852	0.2137	131	0.1631	2585	X-RAY DIFFRACTION	97
4.5852-4.8268	0.1571	145	0.1599	2562	X-RAY DIFFRACTION	96
4.8268-5.129	0.2196	138	0.1768	2591	X-RAY DIFFRACTION	96
5.129-5.5248	0.2448	123	0.1944	2556	X-RAY DIFFRACTION	95
5.5248-6.0803	0.2574	116	0.2048	2538	X-RAY DIFFRACTION	93
6.0803-6.9589	0.2679	131	0.2265	2437	X-RAY DIFFRACTION	90
6.9589-8.7629	0.2344	136	0.2143	2722	X-RAY DIFFRACTION	99
8.7629-58.9799	0.249	136	0.2454	2589	X-RAY DIFFRACTION	91

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.314	-0.1049	-0.1994	0.9067	0.8679	1.4337	0.0359	0.0434	-0.0503	-0.0089	0.0932	-0.2217	0.0382	0.1867	-0.2385	-0.0397	0.0728	-0.0573	0.0404	-0.1257	0.093	-13.9702	25.6453	201.1408
2	0.7493	-0.0916	0.0728	0.1384	0.0012	0.1816	0.0158	0.2256	-0.0445	-0.0988	0.0823	0.0793	0.0025	-0.0284	0.2244	-0.4117	0.1256	-0.1971	-0.0713	0.0918	0.0313	-24.1004	32.7295	194.6582
3	0.8467	0.1298	-0.4409	0.0534	-0.024	0.2907	0.0571	0.1079	0.1507	-0.0417	0.0202	0.1546	-0.0497	-0.0937	-0.0516	-0.0682	0.1031	-0.0241	-0.0001	0.1019	0.2179	-30.5607	42.3871	194.9997
4	0.8703	-0.0366	-0.3001	0.2537	0.1662	0.5473	-0.0234	0.1213	0.1773	0.0029	-0.0524	0.0708	-0.0385	-0.0377	-0.1157	-0.1846	0.0066	-0.0945	0.1032	0.0767	0.1575	-18.0187	42.8423	198.7783
5	2.9471	0.4751	1.7409	0.6879	0.275	3.6276	0.0845	0.0524	-0.614	-0.0251	0.0263	0.0377	0.4769	-0.2108	-0.1411	0.1005	-0.0906	-0.0646	0.078	0.0145	0.1564	3.0722	30.8123	206.2791
6	3.1926	2.829	2.3743	2.5848	2.7844	7.7242	0.1765	0.0426	-0.7117	0.1989	0.0223	-0.6744	0.571	0.6972	-0.2093	0.0806	0.0325	-0.0055	0.101	0.0139	0.2193	7.1936	26.88	196.6908
7	0.6224	-0.2067	-0.0807	0.2257	0.0641	0.2103	0.0661	0.1829	0.0631	-0.0956	-0.0992	0.1124	-0.0162	-0.0479	0.0255	-0.4278	0.1304	-0.0065	0.0333	0.0316	0.0892	2.2581	40.6572	194.6121
8	0.6403	-0.0407	-0.2398	0.0213	0.0185	0.1013	0.0038	0.058	0.1711	-0.0127	-0.0129	0.0071	-0.0453	-0.0392	-0.1552	-0.0092	-0.0523	0.0344	0.0253	0.1485	0.2184	3.8389	52.1741	194.6243
9	0.7088	0.387	-0.4382	0.4532	-0.2019	0.5717	0.0167	0.127	0.1696	-0.06	0.0176	0.0276	-0.0594	-0.0968	-0.0837	0.0342	-0.0337	0.1144	0.0641	0.1577	0.2024	15.2546	47.7773	195.4437
10	1.5341	-0.281	-0.1462	0.8005	0.4544	0.7847	-0.0393	-0.0023	0.0262	0.0206	0.0267	-0.1228	0.0131	0.1119	-0.1684	-0.0425	0.0257	0.0144	0.0785	0.0371	0.0999	12.1973	41.4538	201.0145
11	1.7503	0.4841	1.0454	0.4942	0.7638	1.9248	0.0505	0.0236	-0.3159	-0.0165	0.0503	0.0506	0.178	-0.0841	-0.1602	0.048	-0.0846	-0.0819	0.0666	0.08	0.1722	22.1934	18.3232	201.2143
12	0.8505	0.086	-0.0513	0.4598	-0.0057	0.4069	-0.0279	0.1799	-0.0266	-0.155	-0.0041	0.0397	0.0163	-0.0292	0.1235	-0.1848	-0.0311	0.1117	-0.0845	0.0598	0.0465	27.6578	29.2715	194.5101
13	0.4703	-0.3795	-0.1324	1.2877	0.3551	0.172	0.0109	-0.019	0.1182	-0.0001	-0.004	-0.0937	-0.021	-0.0105	-0.0891	0.0253	-0.0028	0.0379	-0.021	0.0167	0.2155	35.8573	36.6024	197.819
14	1.1223	-0.8209	0.1158	1.0711	-0.1924	0.965	0.0173	0.0829	0.1709	-0.0718	-0.027	-0.1707	-0.1186	0.1044	0.0191	0.0843	-0.1124	0.1018	0.1253	0.0785	0.1413	39.6984	32.4224	190.4974
15	0.4157	0.0825	0.0833	0.9973	0.2132	0.5042	-0.0578	-0.0019	-0.0151	-0.0403	-0.0129	-0.0429	0.0115	0.0186	-0.1094	0.0018	-0.0035	-0.0019	-0.0322	0.0627	0.1702	37.3104	23.7879	201.1553
16	1.2625	0.0001	-2.3043	2.7078	-2.7916	7.0866	0.0003	0.1935	-0.1082	-0.0392	0.0171	0.6202	0.173	-0.5108	-0.0229	0.3674	-0.3125	-0.0775	0.47	0.0118	0.2967	18.0077	23.0538	143.3944
17	0.4457	0.2595	0.0332	0.4868	0.1014	0.5441	0.101	-0.1506	-0.0616	0.2384	-0.0532	0.0096	-0.0669	0.0883	0.0976	0.599	-0.5359	-0.1386	0.4062	-0.2269	-0.2671	28.8616	27.9163	151.0405
18	0.5961	-0.0912	-0.0609	1.3643	0.835	1.2265	-0.06	0.0582	0.0536	-0.0485	0.0783	-0.095	-0.1068	0.1727	-0.07	0.4662	-0.3966	0.0489	0.4342	-0.2352	0.1831	36.8369	36.7263	150.9525
19	0.871	0.1477	0.0932	0.9361	0.6047	2.3031	-0.0593	-0.0844	0.066	0.0044	-0.0398	-0.0441	-0.2407	0.118	-0.046	0.6836	-0.3114	0.0316	0.4281	-0.0424	0.0597	24.5238	39.062	147.0295
20	2.532	-1.2415	1.5467	2.3482	-3.7193	8.8622	0.0273	0.0821	-0.7147	-0.1244	0.2046	0.3981	0.7614	-0.5006	-0.2288	0.6431	-0.2063	-0.0139	0.3007	-0.021	0.2628	-1.1027	29.3921	143.4603
21	0.8416	-0.085	-0.0576	0.5591	0.2346	1.3363	0.0214	-0.347	0.0155	0.2973	-0.0004	0.001	0.0176	0.0361	0.0116	0.8273	-0.2806	0.1004	0.3115	-0.2492	-0.2775	4.1235	40.1089	151.0617
22	1.2526	-0.0708	-0.9818	0.4142	0.4859	1.6962	0.0284	-0.1369	0.2313	-0.1257	-0.0359	0.022	-0.4235	0.1159	-0.0555	0.9552	-0.125	0.0667	0.3714	-0.2268	0.3666	4.6189	51.983	150.9199
23	0.8731	0.2138	-0.425	1.4998	0.3231	2.564	0.0027	-0.1509	0.1416	0.1134	-0.13	0.0305	-0.2924	-0.0773	-0.0086	0.7263	-0.1269	0.0694	0.3279	-0.2391	0.1531	-6.339	45.8855	147.0156
24	5.8461	4.7418	4.0368	4.0932	3.8755	4.2524	0.0678	0.0944	-0.5288	0.1805	0.1073	-0.3177	0.7367	0.645	-0.2158	0.511	0.1456	0.0039	0.5028	-0.1384	0.1806	-18.3622	24.6721	139.2847
25	3.4212	-1.4895	3.0953	8.8201	-1.1019	4.9591	0.4379	0.1619	-1.2497	-0.1073	-0.0399	0.104	1.214	-0.2364	-0.3964	0.5156	0.1976	0.0429	0.3909	0.0749	0.4405	-20.8532	18.6486	147.9267
26	0.8308	0.1336	-0.3885	1.0741	0.2032	1.848	-0.0308	-0.4416	0.0373	0.2426	0.0022	0.026	-0.1128	-0.066	-0.024	0.5396	0.3136	0.1386	0.517	-0.1573	-0.0757	-22.4466	33.3287	151.0543
27	0.5815	0.8583	-0.565	2.9597	-0.944	1.9586	0.1668	0.0651	0.2619	-0.0553	-0.0584	0.3417	-0.2947	-0.2112	-0.1376	0.5824	0.3114	0.1171	0.5679	-0.1482	0.3194	-29.5022	42.1602	147.8368
28	2.4234	0.6811	-0.6887	2.9857	2.2442	2.5979	0.1883	-0.0725	0.3629	0.0052	-0.1951	0.2897	-0.2476	-0.16	-0.0155	0.4854	0.3177	0.1068	0.605	-0.1416	0.2602	-33.8637	38.64	155.2227
29	1.4808	-0.3749	-1.1957	1.8146	-0.2052	2.5748	-0.0155	0.0452	0.0181	-0.0142	-0.0952	0.0851	-0.163	-0.2696	0.0116	0.4095	0.2043	0.043	0.6236	-0.0882	0.1254	-33.13	29.7795	144.4992
30	1.1837	-0.1082	-1.4576	2.7537	3.7789	6.6418	-0.155	-0.0935	-0.3025	0.1639	0.2058	-0.3322	0.3783	0.4114	-0.0624	0.4359	0.2489	0.0045	0.2346	-0.0613	0.1736	-9.9981	27.7211	115.8297
31	0.9662	-0.0183	-0.0051	0.7937	-0.3577	1.6811	0.0584	0.2595	0.0118	-0.1647	0.0455	0.0536	0.0251	-0.0742	0.0274	0.5287	0.239	-0.0297	0.157	0.2436	-0.2594	-18.7856	35.842	108.3028
32	1.8923	0.2602	-0.983	1.6725	0.1722	0.5712	0.0882	0.2394	0.3107	-0.1888	-0.0028	0.2134	-0.3188	-0.2406	-0.0975	0.5659	0.27	0.0651	0.2422	0.1686	0.3066	-23.579	46.7127	108.5362
33	0.7537	0.5871	0.7587	1.6399	-0.7785	4.4428	0.2618	0.4105	0.2574	-0.4109	-0.2557	0.0919	-0.56	-0.2025	-0.1267	0.6058	0.1355	0.0891	0.2497	0.0815	0.21	-11.5475	48.9273	109.3628
34	4.0682	-1.3268	-2.2964	2.2553	0.9604	2.9253	0.0843	-0.0609	0.1411	-0.184	0.0169	-0.1601	-0.3155	0.0495	-0.2013	0.4333	0.0866	0.0116	0.1689	-0.1135	0.0501	-10.8273	41.8654	114.8418
35	1.9689	1.1604	1.7771	3.3071	3.4983	4.2764	0.1495	0.0083	-0.6722	0.4535	0.0755	0.0012	0.8468	0.1941	-0.2632	0.4698	-0.0633	0.0087	0.2171	-0.0776	0.2067	10.0425	27.6057	115.8487
36	1.2544	-0.2012	-0.2538	0.8689	-0.15	1.1067	0.1014	0.303	0.0043	-0.2695	0.018	0.0741	-0.093	-0.0489	0.0223	0.6042	-0.1929	0.0527	0.1842	0.0057	-0.1071	8.5693	39.469	108.3077
37	2.3314	-0.3157	-1.0137	0.2862	0.5731	1.828	0.1187	-0.0187	0.2928	0.0737	-0.0872	-0.0687	-0.4399	-0.0013	-0.0993	0.6333	-0.1615	0.0632	0.1462	0.0041	0.1853	11.9338	50.8635	108.524
38	1.8853	0.2877	-0.6128	1.5053	-0.1012	2.2354	-0.0768	0.0801	0.1335	-0.1113	-0.1612	-0.1148	-0.2589	0.1147	0.0504	0.3722	-0.1309	0.0125	0.2325	0.0691	0.0905	20.3267	41.5426	112.4002
39	3.2154	-0.451	2.4138	0.5895	0.4195	2.9076	0.1788	0.0839	-0.5397	0.0301	0.0184	0.4347	0.673	-0.2321	-0.2059	0.4773	-0.269	-0.0721	0.3461	0.0322	0.2468	25.5819	14.6234	115.8049
40	1.2866	-0.2964	-0.1409	1.4131	0.1305	2.3106	0.1381	0.4143	0.0307	-0.462	-0.0794	0.0095	0.0664	-0.0013	0.021	0.4266	-0.2252	0.1198	0.5144	0.0823	-0.0918	32.0405	24.7205	108.305
41	0.1964	0.1574	0.1447	2.7461	0.8771	1.5073	0.0391	-0.1286	0.0438	0.0282	0.0059	-0.2166	-0.1671	0.2888	-0.089	0.2962	-0.2666	0.0751	0.485	-0.0444	0.1267	41.3959	30.9368	111.7611
42	3.6575	-1.2982	-0.8059	3.8806	-3.4057	4.2353	0.1429	0.0271	0.4276	-0.1232	-0.1976	-0.6262	-0.4052	0.3443	0.0848	0.6148	-0.2705	0.1729	0.8093	0.009	0.3897	44.6177	26.296	104.4116
43	1.6868	0.0417	-0.6437	2.5851	0.9618	2.8852	-0.134	-0.1089	-0.0224	-0.0201	-0.0878	-0.1755	-0.012	0.3512	-0.0074	0.3611	-0.0819	0.0953	0.492	-0.0096	0.0826	40.9811	18.0162	115.0053
44	0.8138	0.89	-1.7164	2.6147	-1.8498	4.2018	0.0674	-0.067	-0.1488	0.2137	0.1564	0.5995	0.1382	-0.6798	-0.2827	0.2042	-0.1614	-0.024	0.2724	0.1687	0.2425	20.8112	20.901	56.9375
45	1.5538	0.0641	-0.2164	1.2023	0.4676	2.2112	-0.0246	-0.3907	-0.1327	0.359	0.1089	-0.1097	0.1304	-0.037	-0.031	0.2252	0.0818	-0.0281	0.1818	-0.03	0.004	32.1757	24.6379	64.4718
46	2.2475	-1.3104	-1.5737	2.0782	1.3112	3.5795	0.0094	-0.2605	0.2521	0.0346	0.2014	-0.3884	-0.1086	0.47	-0.2217	0.2527	-0.0132	-0.0814	0.1725	-0.1348	0.2677	41.0551	32.5302	64.2401
47	1.8306	-0.3023	0.1796	1.4441	-0.1134	1.6969	-0.0752	-0.1865	0.2221	0.1229	0.0316	-0.1204	-0.2415	0.0902	0.0172	0.0976	0.0094	-0.0562	0.1311	-0.0461	0.1084	29.0414	36.1486	60.3584
48	0.7292	-0.0129	-0.3771	2.3404	-1.9976	2.4547	-0.0654	-0.035	-0.5255	-0.1391	0.1303	0.2201	0.5403	-0.3435	-0.0494	0.3671	-0.1674	-0.044	0.1359	0.0792	0.2744	2.3955	29.2335	56.9991
49	1.267	0.1505	-0.2173	0.9279	0.1834	1.4493	0.0642	-0.4917	-0.0651	0.2442	-0.063	-0.0212	0.1355	-0.032	0.0045	0.18	-0.1133	-0.0399	0.1219	-0.0587	-0.1562	8.7336	39.4522	64.4361
50	1.4415	-0.2106	-0.9982	0.5568	0.2404	1.8598	0.0858	-0.1079	0.1951	0.108	-0.0103	-0.0882	-0.3278	0.1144	-0.1064	0.1887	-0.0337	-0.0174	0.0678	-0.1414	0.2832	10.4892	51.2005	64.0998
51	1.8328	0.328	0.2118	1.5398	0.2573	1.5672	0.0102	-0.1906	0.2841	0.1448	-0.0395	0.0857	-0.1947	-0.0308	-0.0244	0.2381	-0.0935	0.0099	0.1319	-0.1025	0.0441	-1.0571	46.2435	60.284
52	1.9249	-0.7546	1.084	1.6602	-2.7831	4.6868	0.1945	-0.0373	-0.5105	-0.1391	-0.0263	-0.1147	0.8938	0.0483	-0.2161	0.324	0.0736	-0.1555	0.1099	-0.025	0.1715	-17.1603	23.9554	57.0807
53	0.9661	0.2991	-0.3045	1.0906	0.1536	1.507	0.2396	-0.3879	0.0073	0.3897	-0.1083	-0.0602	0.1393	0.0665	0.049	0.209	-0.1116	0.0335	0.157	-0.1315	-0.2149	-18.7503	35.9065	64.4702
54	1.5038	1.0941	-1.1401	0.802	-0.7162	2.7721	0.0949	-0.0695	0.2741	0.073	0.0163	0.1703	-0.3315	-0.0361	-0.1271	0.1627	-0.0209	0.0802	0.1002	-0.0386	0.1432	-24.8543	46.0923	64.0851
55	1.0232	-0.3472	0.3114	0.2777	0.5916	3.131	0.0382	-0.2044	0.1988	0.2236	-0.0778	0.1217	-0.283	-0.0622	0.0219	0.194	-0.0389	0.1214	0.2328	-0.135	0.3082	-33.6037	37.5441	63.3059
56	1.163	0.639	0.5227	2.2476	-0.7871	2.4279	0.0111	0.0007	0.0096	-0.0366	0.0084	0.0894	0.0576	-0.0372	-0.0561	0.1762	-0.1579	-0.0823	0.1797	-0.0163	0.0247	-28.2302	32.8115	57.915
57	0.7526	0.634	-0.4686	1.9308	2.1838	5.0647	-0.0097	-0.0097	-0.2623	-0.0026	0.0946	-0.3811	0.3278	0.3534	-0.108	0.2541	0.2009	-0.0491	0.1273	-0.0344	0.1656	-6.7865	28.0816	29.3541
58	1.2641	-0.0754	-0.4348	1.0396	-0.4791	2.2236	0.0038	0.2557	-0.0672	-0.2532	-0.058	0.125	0.1834	-0.0821	-0.0709	0.2684	0.0908	-0.0594	0.0955	0.1077	-0.0172	-14.4804	37.1395	21.6967
59	1.8592	0.135	-0.7056	0.9375	-0.7515	1.876	-0.0228	0.12	0.3728	0.0855	0.0695	0.093	-0.3041	-0.1411	-0.0266	0.3441	0.0822	-0.0325	0.1363	0.1173	0.2097	-17.851	48.5268	21.7643
60	0.0898	0.0106	0.473	1.3982	-0.8444	3.0763	0.0903	0.1234	0.1007	-0.2025	0.0168	0.0835	-0.2164	-0.228	-0.1274	0.2079	0.093	0.0689	0.2268	0.1909	0.0998	-5.6479	49.2197	22.5904
61	2.6372	-1.4133	-0.3262	2.2018	0.5668	3.3655	-0.0293	-0.0573	0.115	0.048	-0.0486	-0.0929	0.0294	0.1463	-0.0212	0.1055	0.0738	-0.0514	0.1834	0.0634	0.0154	-5.8187	42.1983	28.1593
62	5.1886	-3.6447	3.7254	2.5687	-2.7855	6.2561	0.3089	-0.1161	-0.7037	-0.417	-0.0239	0.1639	0.8415	-0.2852	-0.357	0.4227	-0.0344	-0.1081	0.1995	0.1061	0.2109	11.3988	28.1478	33.4508
63	5.3249	3.8545	4.4566	6.4322	2.8535	6.584	0.3848	0.0062	-0.7134	0.2807	-0.0461	-0.5493	0.9196	0.1212	-0.2944	0.2436	-0.0525	0.0512	0.0707	-0.0285	0.1697	14.4638	23.2841	23.888
64	1.0356	-0.0602	-0.3909	1.0317	-0.2354	1.6368	-0.0224	0.256	-0.0614	-0.3412	0.03	0.0536	0.0798	-0.1071	0.0004	0.1945	0.0083	0.0841	0.0257	0.2298	-0.1664	13.0519	37.8333	21.7363
65	2.4987	-2.689	-1.2105	3.3755	1.9564	2.6609	0.0162	-0.1692	0.2833	0.0641	0.0275	-0.2766	-0.2633	0.1028	-0.1199	0.3308	-0.0652	0.0414	0.1126	0.0459	0.171	17.2552	48.0448	24.9004
66	1.9764	-0.4423	0.3331	1.2655	-1.7309	3.2101	-0.0158	0.1433	0.1751	0.0608	-0.0358	-0.0597	-0.2279	0.0444	0.0485	0.2478	-0.0585	0.0651	0.046	0.05	-0.0083	22.4722	45.8716	17.5495
67	1.1878	-0.1903	0.0766	2.4309	-0.1264	1.6778	-0.0601	0.0442	0.0317	-0.046	-0.0857	-0.1576	-0.06	0.1092	-0.001	0.2448	0.0902	0.0619	0.0902	0.0845	0.0641	24.1784	37.1663	28.2943
68	4.1753	0.4248	3.5504	1.5068	1.1687	3.7862	0.2251	0.0521	-0.4726	0.0843	-0.1389	0.3645	0.7478	-0.1021	-0.1486	0.311	-0.0628	0.0213	0.2058	-0.0009	0.1712	27.0052	11.5809	29.3689
69	1.1818	0.2959	-0.2459	1.2988	0.4338	2.0726	0.0065	0.3694	0.0422	-0.3546	0.0362	0.0232	-0.1343	-0.0584	-0.0152	0.2923	0.1343	0.1357	0.2278	0.1115	-0.1375	34.5089	20.8182	21.7216
70	0.6529	-0.6273	-0.5252	1.6948	1.078	4.2028	0.0089	0.0194	0.0981	-0.05	0.1436	-0.1919	-0.3301	0.2753	-0.2125	0.1963	0.0418	0.1812	0.3926	0.0659	0.2759	45.0761	26.2555	21.8174
71	0.6153	-0.0955	-0.1032	0.3356	-0.5808	2.5767	-0.0251	0.3089	0.1546	-0.2038	0.1269	-0.1981	-0.1396	0.2996	-0.0843	0.1575	-0.0035	0.1142	0.2387	0.0081	0.159	48.0098	14.3886	22.6701
72	2.0933	0.0589	1.0895	4.0698	1.2009	2.9874	0.0856	-0.0108	-0.0806	-0.0167	-0.0105	-0.1659	0.0933	0.0235	-0.1474	0.2945	0.1156	0.0545	0.1498	0.0846	0.1409	41.0646	13.2587	28.2159

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A AND (RESSEQ 2:26)
2	X-RAY DIFFRACTION	2	CHAIN A AND (RESSEQ 27:115)
3	X-RAY DIFFRACTION	3	CHAIN A AND (RESSEQ 116:137)
4	X-RAY DIFFRACTION	4	CHAIN A AND (RESSEQ 138:179)
5	X-RAY DIFFRACTION	5	CHAIN B AND (RESSEQ 2:15)
6	X-RAY DIFFRACTION	6	CHAIN B AND (RESSEQ 16:26)
7	X-RAY DIFFRACTION	7	CHAIN B AND (RESSEQ 27:115)
8	X-RAY DIFFRACTION	8	CHAIN B AND (RESSEQ 116:137)
9	X-RAY DIFFRACTION	9	CHAIN B AND (RESSEQ 138:155)
10	X-RAY DIFFRACTION	10	CHAIN B AND (RESSEQ 156:179)
11	X-RAY DIFFRACTION	11	CHAIN C AND (RESSEQ 2:26)
12	X-RAY DIFFRACTION	12	CHAIN C AND (RESSEQ 27:115)
13	X-RAY DIFFRACTION	13	CHAIN C AND (RESSEQ 116:129)
14	X-RAY DIFFRACTION	14	CHAIN C AND (RESSEQ 130:147)
15	X-RAY DIFFRACTION	15	CHAIN C AND (RESSEQ 148:179)
16	X-RAY DIFFRACTION	16	CHAIN D AND (RESSEQ 2:24)
17	X-RAY DIFFRACTION	17	CHAIN D AND (RESSEQ 25:115)
18	X-RAY DIFFRACTION	18	CHAIN D AND (RESSEQ 116:137)
19	X-RAY DIFFRACTION	19	CHAIN D AND (RESSEQ 138:179)
20	X-RAY DIFFRACTION	20	CHAIN E AND (RESSEQ 2:24)
21	X-RAY DIFFRACTION	21	CHAIN E AND (RESSEQ 25:115)
22	X-RAY DIFFRACTION	22	CHAIN E AND (RESSEQ 116:137)
23	X-RAY DIFFRACTION	23	CHAIN E AND (RESSEQ 138:179)
24	X-RAY DIFFRACTION	24	CHAIN F AND (RESSEQ 2:15)
25	X-RAY DIFFRACTION	25	CHAIN F AND (RESSEQ 16:24)
26	X-RAY DIFFRACTION	26	CHAIN F AND (RESSEQ 25:115)
27	X-RAY DIFFRACTION	27	CHAIN F AND (RESSEQ 116:129)
28	X-RAY DIFFRACTION	28	CHAIN F AND (RESSEQ 130:147)
29	X-RAY DIFFRACTION	29	CHAIN F AND (RESSEQ 148:179)
30	X-RAY DIFFRACTION	30	CHAIN G AND (RESSEQ 2:24)
31	X-RAY DIFFRACTION	31	CHAIN G AND (RESSEQ 25:115)
32	X-RAY DIFFRACTION	32	CHAIN G AND (RESSEQ 116:137)
33	X-RAY DIFFRACTION	33	CHAIN G AND (RESSEQ 138:155)
34	X-RAY DIFFRACTION	34	CHAIN G AND (RESSEQ 156:179)
35	X-RAY DIFFRACTION	35	CHAIN H AND (RESSEQ 2:24)
36	X-RAY DIFFRACTION	36	CHAIN H AND (RESSEQ 25:115)
37	X-RAY DIFFRACTION	37	CHAIN H AND (RESSEQ 116:137)
38	X-RAY DIFFRACTION	38	CHAIN H AND (RESSEQ 138:179)
39	X-RAY DIFFRACTION	39	CHAIN I AND (RESSEQ 2:24)
40	X-RAY DIFFRACTION	40	CHAIN I AND (RESSEQ 25:115)
41	X-RAY DIFFRACTION	41	CHAIN I AND (RESSEQ 116:129)
42	X-RAY DIFFRACTION	42	CHAIN I AND (RESSEQ 130:147)
43	X-RAY DIFFRACTION	43	CHAIN I AND (RESSEQ 148:179)
44	X-RAY DIFFRACTION	44	CHAIN J AND (RESSEQ 2:24)
45	X-RAY DIFFRACTION	45	CHAIN J AND (RESSEQ 25:115)
46	X-RAY DIFFRACTION	46	CHAIN J AND (RESSEQ 116:137)
47	X-RAY DIFFRACTION	47	CHAIN J AND (RESSEQ 138:179)
48	X-RAY DIFFRACTION	48	CHAIN K AND (RESSEQ 2:24)
49	X-RAY DIFFRACTION	49	CHAIN K AND (RESSEQ 25:115)
50	X-RAY DIFFRACTION	50	CHAIN K AND (RESSEQ 116:137)
51	X-RAY DIFFRACTION	51	CHAIN K AND (RESSEQ 138:179)
52	X-RAY DIFFRACTION	52	CHAIN L AND (RESSEQ 2:24)
53	X-RAY DIFFRACTION	53	CHAIN L AND (RESSEQ 25:115)
54	X-RAY DIFFRACTION	54	CHAIN L AND (RESSEQ 116:137)
55	X-RAY DIFFRACTION	55	CHAIN L AND (RESSEQ 138:155)
56	X-RAY DIFFRACTION	56	CHAIN L AND (RESSEQ 156:179)
57	X-RAY DIFFRACTION	57	CHAIN M AND (RESSEQ 2:24)
58	X-RAY DIFFRACTION	58	CHAIN M AND (RESSEQ 25:115)
59	X-RAY DIFFRACTION	59	CHAIN M AND (RESSEQ 116:137)
60	X-RAY DIFFRACTION	60	CHAIN M AND (RESSEQ 138:155)
61	X-RAY DIFFRACTION	61	CHAIN M AND (RESSEQ 156:179)
62	X-RAY DIFFRACTION	62	CHAIN N AND (RESSEQ 2:15)
63	X-RAY DIFFRACTION	63	CHAIN N AND (RESSEQ 16:26)
64	X-RAY DIFFRACTION	64	CHAIN N AND (RESSEQ 27:115)
65	X-RAY DIFFRACTION	65	CHAIN N AND (RESSEQ 116:129)
66	X-RAY DIFFRACTION	66	CHAIN N AND (RESSEQ 130:147)
67	X-RAY DIFFRACTION	67	CHAIN N AND (RESSEQ 148:179)
68	X-RAY DIFFRACTION	68	CHAIN O AND (RESSEQ 2:24)
69	X-RAY DIFFRACTION	69	CHAIN O AND (RESSEQ 25:115)
70	X-RAY DIFFRACTION	70	CHAIN O AND (RESSEQ 116:137)
71	X-RAY DIFFRACTION	71	CHAIN O AND (RESSEQ 138:155)
72	X-RAY DIFFRACTION	72	CHAIN O AND (RESSEQ 156:179)