PDB-3k55: Structure of beta hairpin deletion mutant of beta toxin from Stap...

ID or keywords:

Entry

Database: PDB / ID: 3k55

Title

Structure of beta hairpin deletion mutant of beta toxin from Staphylococcus aureus

Components

Beta-hemolysin

Keywords

HYDROLASE / beta toxin / hemolysin / sphingomyelinase / domain swapping

Function / homology

Function and homology information

sphingomyelin phosphodiesterase activity / killing of cells of another organism / extracellular region / metal ion binding
Similarity search - Function

Biological species

Staphylococcus aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.35 Å

Authors

Kruse, A.C. / Huseby, M. / Shi, K. / Digre, J. / Ohlendorf, D.H. / Earhart, C.A.

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2011
Title: Structure of a mutant beta toxin from Staphylococcus aureus reveals domain swapping and conformational flexibility
Authors: Kruse, A.C. / Huseby, M.J. / Shi, K. / Digre, J. / Ohlendorf, D.H. / Earhart, C.A.

History

Deposition	Oct 6, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 26, 2011	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Source and taxonomy / Version format compliance
Revision 1.2	Apr 3, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	3k55_validation.pdf.gz	631.1 KB	Display	wwPDB validaton report
Full document	3k55_full_validation.pdf.gz	768.6 KB	Display
Data in XML	3k55_validation.xml.gz	162 KB	Display
Data in CIF	3k55_validation.cif.gz	211.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/k5/3k55 ftp://data.pdbj.org/pub/pdb/validation_reports/k5/3k55	HTTPS FTP

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Related structure data

Similar structure data	5bmg-d 6ttg-d 3g2c-d 2voa-d 2jai-d 3bef-d 3kqo-d 4mst-d 3kr1-d 2jaj-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#18 - Jun 2001 Myosin similarity (3) #19 - Jul 2001 Actin similarity (3)

Deposited unit

A: Beta-hemolysin

B: Beta-hemolysin

C: Beta-hemolysin

D: Beta-hemolysin

E: Beta-hemolysin

F: Beta-hemolysin

G: Beta-hemolysin

H: Beta-hemolysin

I: Beta-hemolysin

J: Beta-hemolysin

K: Beta-hemolysin

L: Beta-hemolysin

M: Beta-hemolysin

N: Beta-hemolysin

O: Beta-hemolysin

P: Beta-hemolysin

hetero molecules

556 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Beta-hemolysin

B: Beta-hemolysin

hetero molecules

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

2

C: Beta-hemolysin

D: Beta-hemolysin

hetero molecules

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

3

E: Beta-hemolysin

F: Beta-hemolysin

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

4

G: Beta-hemolysin

H: Beta-hemolysin

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

5

I: Beta-hemolysin

J: Beta-hemolysin

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

6

K: Beta-hemolysin

L: Beta-hemolysin

hetero molecules

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

7

M: Beta-hemolysin

N: Beta-hemolysin

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

8

O: Beta-hemolysin

P: Beta-hemolysin

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

Unit cell

Length a, b, c (Å)	151.377, 134.473, 156.990
Angle α, β, γ (deg.)	90.00, 116.89, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ASP	ASP	VAL	VAL	chain A and (resseq 7:265 )	A	A	7 - 265	27 - 285
2	1	ASP	ASP	VAL	VAL	chain B and (resseq 7:265 )	B	B	7 - 265	27 - 285
3	1	ASP	ASP	VAL	VAL	chain C and (resseq 7:265 )	C	C	7 - 265	27 - 285
4	1	ASP	ASP	VAL	VAL	chain D and (resseq 7:265 )	D	D	7 - 265	27 - 285
5	1	ASP	ASP	VAL	VAL	chain E and (resseq 7:265 )	E	E	7 - 265	27 - 285
6	1	ASP	ASP	VAL	VAL	chain F and (resseq 7:265 )	F	F	7 - 265	27 - 285
7	1	ASP	ASP	VAL	VAL	chain G and (resseq 7:265 )	G	G	7 - 265	27 - 285
8	1	ASP	ASP	VAL	VAL	chain H and (resseq 7:265 )	H	H	7 - 265	27 - 285
9	1	ASP	ASP	VAL	VAL	chain I and (resseq 7:265 )	I	I	7 - 265	27 - 285
10	1	ASP	ASP	VAL	VAL	chain J and (resseq 7:265 )	J	J	7 - 265	27 - 285
11	1	ASP	ASP	VAL	VAL	chain K and (resseq 7:265 )	K	K	7 - 265	27 - 285
12	1	ASP	ASP	VAL	VAL	chain L and (resseq 7:265 )	L	L	7 - 265	27 - 285
13	1	ASP	ASP	VAL	VAL	chain M and (resseq 7:265 )	M	M	7 - 265	27 - 285
14	1	ASP	ASP	VAL	VAL	chain N and (resseq 7:265 )	N	N	7 - 265	27 - 285
15	1	ASP	ASP	VAL	VAL	chain O and (resseq 7:265 )	O	O	7 - 265	27 - 285
16	1	ASP	ASP	VAL	VAL	chain P and (resseq 7:265 )	P	P	7 - 265	27 - 285
1	2	ASN	ASN	SER	SER	chain B and (resseq 273:285 )	B	B	273 - 285	293 - 305
2	2	ASN	ASN	SER	SER	chain A and (resseq 273:285 )	A	A	273 - 285	293 - 305
3	2	ASN	ASN	SER	SER	chain D and (resseq 273:285 )	D	D	273 - 285	293 - 305
4	2	ASN	ASN	SER	SER	chain C and (resseq 273:285 )	C	C	273 - 285	293 - 305
5	2	ASN	ASN	SER	SER	chain F and (resseq 273:285 )	F	F	273 - 285	293 - 305
6	2	ASN	ASN	SER	SER	chain E and (resseq 273:285 )	E	E	273 - 285	293 - 305
7	2	ASN	ASN	SER	SER	chain H and (resseq 273:285 )	H	H	273 - 285	293 - 305
8	2	ASN	ASN	SER	SER	chain G and (resseq 273:285 )	G	G	273 - 285	293 - 305
9	2	ASN	ASN	SER	SER	chain J and (resseq 273:285 )	J	J	273 - 285	293 - 305
10	2	ASN	ASN	SER	SER	chain I and (resseq 273:285 )	I	I	273 - 285	293 - 305
11	2	ASN	ASN	SER	SER	chain L and (resseq 273:285 )	L	L	273 - 285	293 - 305
12	2	ASN	ASN	SER	SER	chain K and (resseq 273:285 )	K	K	273 - 285	293 - 305
13	2	ASN	ASN	SER	SER	chain N and (resseq 273:285 )	N	N	273 - 285	293 - 305
14	2	ASN	ASN	SER	SER	chain M and (resseq 273:285 )	M	M	273 - 285	293 - 305
15	2	ASN	ASN	SER	SER	chain P and (resseq 273:285 )	P	P	273 - 285	293 - 305
16	2	ASN	ASN	SER	SER	chain O and (resseq 273:285 )	O	O	273 - 285	293 - 305

NCS ensembles :

ID
1
2

#1: Protein	Beta-hemolysin Mass: 34749.715 Da / Num. of mol.: 16 / Fragment: UNP residues 35-330 / Mutation: Delta 272-282 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (bacteria) / Strain: RN4220 / Gene: hlb / Plasmid: pET28b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: A7LAI8, sphingomyelin phosphodiesterase
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.56 Å³/Da / Density % sol: 52.01 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 29% PEG 3350, 0.1 M tris, 0.2 M lithium sulfate, 10 mM betaine hydrochloride, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 14-BM-C / Wavelength: 0.9002 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 12, 2007 / Details: Mirrors
Radiation	Monochromator: Ge(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9002 Å / Relative weight: 1
Reflection	Resolution: 3.35→35 Å / Num. all: 77169 / Num. obs: 77169 / % possible obs: 96.5 % / Observed criterion σ(I): 0 / Redundancy: 2.6 % / B_iso Wilson estimate: 77.21 Å² / R_sym value: 0.088 / Net I/σ(I): 11.2
Reflection shell	Resolution: 3.35→3.43 Å / Redundancy: 1.6 % / Mean I/σ(I) obs: 1.94 / R_sym value: 0.396 / % possible all: 72.8

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
PHENIX	(phenix.refine)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: Structure of wild-type beta toxin

Resolution: 3.35→31.313 Å / SU ML: 0.49 / Isotropic thermal model: Isotropic / σ(F): 1.33 / Phase error: 29.01 / Stereochemistry target values: ML
Details: TLS refinement was used with each monomer defined as a single TLS group.

	R_factor	Num. reflection	% reflection
R_free	0.2813	3826	4.96 %
R_work	0.2409	-	-
obs	0.2429	77169	95.55 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 44.643 Å² / k_sol: 0.297 e/Å³

Displacement parameters

B_iso mean: 105.7 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.333 Å²	-10.481 Å²	7.148 Å²
2-	-	0 Å²	9.01 Å²
3-	-	-	0 Å²

Refinement step

Cycle: LAST / Resolution: 3.35→31.313 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	35840	0	4	0	35844

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.012	36720
X-RAY DIFFRACTION	f_angle_d	1.249	49630
X-RAY DIFFRACTION	f_dihedral_angle_d	16.874	13474
X-RAY DIFFRACTION	f_chiral_restr	0.076	5184
X-RAY DIFFRACTION	f_plane_restr	0.005	6494

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2058	X-RAY DIFFRACTION	POSITIONAL	0.174
1	2	B	2058	X-RAY DIFFRACTION	POSITIONAL	0.174
1	3	C	2058	X-RAY DIFFRACTION	POSITIONAL	0.082
1	4	D	2058	X-RAY DIFFRACTION	POSITIONAL	0.159
1	5	E	2058	X-RAY DIFFRACTION	POSITIONAL	0.131
1	6	F	2049	X-RAY DIFFRACTION	POSITIONAL	0.088
1	7	G	2058	X-RAY DIFFRACTION	POSITIONAL	0.127
1	8	H	2058	X-RAY DIFFRACTION	POSITIONAL	0.085
1	9	I	2058	X-RAY DIFFRACTION	POSITIONAL	0.102
1	10	J	2058	X-RAY DIFFRACTION	POSITIONAL	0.113
1	11	K	2058	X-RAY DIFFRACTION	POSITIONAL	0.141
1	12	L	2058	X-RAY DIFFRACTION	POSITIONAL	0.107
1	13	M	2058	X-RAY DIFFRACTION	POSITIONAL	0.1
1	14	N	2049	X-RAY DIFFRACTION	POSITIONAL	0.107
1	15	O	2050	X-RAY DIFFRACTION	POSITIONAL	0.098
1	16	P	2058	X-RAY DIFFRACTION	POSITIONAL	0.105
2	1	B	110	X-RAY DIFFRACTION	POSITIONAL	0.111
2	2	A	110	X-RAY DIFFRACTION	POSITIONAL	0.111
2	3	D	110	X-RAY DIFFRACTION	POSITIONAL	0.087
2	4	C	110	X-RAY DIFFRACTION	POSITIONAL	0.098
2	5	F	110	X-RAY DIFFRACTION	POSITIONAL	0.079
2	6	E	110	X-RAY DIFFRACTION	POSITIONAL	0.073
2	7	H	110	X-RAY DIFFRACTION	POSITIONAL	0.084
2	8	G	110	X-RAY DIFFRACTION	POSITIONAL	0.071
2	9	J	110	X-RAY DIFFRACTION	POSITIONAL	0.097
2	10	I	110	X-RAY DIFFRACTION	POSITIONAL	0.085
2	11	L	110	X-RAY DIFFRACTION	POSITIONAL	0.089
2	12	K	110	X-RAY DIFFRACTION	POSITIONAL	0.101
2	13	N	110	X-RAY DIFFRACTION	POSITIONAL	0.076
2	14	M	110	X-RAY DIFFRACTION	POSITIONAL	0.073
2	15	P	110	X-RAY DIFFRACTION	POSITIONAL	0.076
2	16	O	110	X-RAY DIFFRACTION	POSITIONAL	0.077

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 (%)
3.35-3.3924	0.3157	101	0.315	1808	X-RAY DIFFRACTION	65
3.3924-3.437	0.3241	107	0.3168	2100	X-RAY DIFFRACTION	73
3.437-3.484	0.356	112	0.3111	2257	X-RAY DIFFRACTION	81
3.484-3.5337	0.3229	113	0.3042	2438	X-RAY DIFFRACTION	86
3.5337-3.5864	0.3256	133	0.2981	2568	X-RAY DIFFRACTION	91
3.5864-3.6423	0.3371	159	0.2988	2699	X-RAY DIFFRACTION	95
3.6423-3.7019	0.2865	131	0.2844	2741	X-RAY DIFFRACTION	97
3.7019-3.7657	0.3421	133	0.2808	2820	X-RAY DIFFRACTION	98
3.7657-3.834	0.3328	144	0.2812	2821	X-RAY DIFFRACTION	99
3.834-3.9076	0.2964	144	0.2822	2794	X-RAY DIFFRACTION	100
3.9076-3.9872	0.3058	148	0.2724	2857	X-RAY DIFFRACTION	100
3.9872-4.0738	0.3044	135	0.2634	2825	X-RAY DIFFRACTION	100
4.0738-4.1683	0.2834	146	0.2591	2814	X-RAY DIFFRACTION	100
4.1683-4.2723	0.2845	169	0.253	2816	X-RAY DIFFRACTION	100
4.2723-4.3875	0.2854	133	0.2338	2868	X-RAY DIFFRACTION	100
4.3875-4.5163	0.2713	149	0.2295	2819	X-RAY DIFFRACTION	100
4.5163-4.6616	0.286	162	0.2208	2832	X-RAY DIFFRACTION	100
4.6616-4.8276	0.2809	148	0.2238	2849	X-RAY DIFFRACTION	100
4.8276-5.0202	0.2672	158	0.2267	2827	X-RAY DIFFRACTION	100
5.0202-5.2476	0.2732	137	0.224	2849	X-RAY DIFFRACTION	100
5.2476-5.5229	0.2915	169	0.2288	2804	X-RAY DIFFRACTION	100
5.5229-5.8668	0.2789	167	0.2232	2838	X-RAY DIFFRACTION	100
5.8668-6.3164	0.2923	151	0.202	2854	X-RAY DIFFRACTION	100
6.3164-6.9457	0.2239	157	0.1908	2834	X-RAY DIFFRACTION	100
6.9457-7.9365	0.2494	125	0.1873	2885	X-RAY DIFFRACTION	99
7.9365-9.9456	0.1912	139	0.1641	2867	X-RAY DIFFRACTION	99
9.9456-31.314	0.1887	156	0.203	2859	X-RAY DIFFRACTION	97

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	0.9654	-0.0517	1.4074	1.8229	0.6864	1.8648	-0.0101	0.1983	-0.1485	-0.2506	0.0732	0.1355	-0.2447	-0.2284	0.5039	0.1194	0.0748	-0.0233	-0.1447	0.0525	-0.0161	-7.9306	-34.716	-16.9211
2	1.2022	0.4578	-1.1227	1.5316	0.2712	1.0859	0.0567	0.3485	0.408	-0.317	-0.0142	-0.1777	0.2798	0.1366	-1.6379	0.1012	-0.0806	0.0461	-0.0176	0.0626	0.0077	7.5163	8.7566	-19.2284
3	1.3555	-0.2366	1.2857	1.65	-0.5943	0.6255	-1.1999	0.0031	-3.71	-0.0294	0.1383	-1.8908	0.0927	0.123	-2.3205	-0.0652	0.0037	-1.1125	0.0109	0.4266	-3.3248	14.8406	-20.3141	11.1135
4	2.1872	-0.0171	-1.2033	1.3302	-0.4419	2.1979	-0.1949	0.2781	-0.1184	-0.4567	-0.0347	-0.5667	0.3851	0.8316	-1.0612	0.0486	0.3081	0.0798	0.0733	0.0554	0.1985	20.9727	-63.6448	-3.4325
5	2.2531	-0.3568	-1.8371	0.9926	0.3884	1.1453	-0.1287	-0.4958	0.4369	0.0934	0.2231	0.3289	0.162	-0.1844	-0.04	0.354	-0.2843	-0.2134	0.6755	0.0844	0.4939	56.7009	-5.7269	7.2544
6	1.1184	0.2914	0.3387	1.5042	-0.4261	0.4705	-0.4553	0.4676	-0.0531	-0.0441	0.4421	0.5761	-0.1852	-0.6458	0.0214	0.7551	-0.1511	-0.2213	0.7617	0.118	0.6089	58.7122	37.2666	-8.4258
7	2.8934	-0.2739	-1.5419	1.0483	0.8515	2.135	0.5303	0.2149	0.4536	0.4094	-0.0652	-0.1098	0.0551	-0.3907	0.1161	0.611	0.2935	-0.0413	0.5272	-0.0307	0.5189	69.5746	69.5886	18.3601
8	6.0145	-0.5725	3.6411	1.2636	-0.6199	2.1547	-0.1535	0.8911	-1.6861	0.0694	0.654	0.3622	-0.8682	0.6215	0.0631	0.4727	-0.0842	-0.0509	0.7406	-0.1492	0.5444	84.9839	26.0005	18.1272
9	2.128	0.5752	-0.9207	2.9019	-0.1222	2.8915	0.1466	-0.6522	-0.308	0.9804	-0.1598	-0.6004	-0.4095	0.5835	0.5421	0.4871	-0.0979	-0.2834	0.4682	0.0656	0.214	28.2258	25.0099	49.5114
10	1.2473	-0.002	0.7433	1.1934	0.8712	2.6549	-0.3502	-0.3731	-1.3279	0.043	-0.1108	-1.1811	0.6098	0.6515	0.0495	0.4457	-0.0312	0.2065	0.7669	0.3733	1.4703	18.171	-21.2255	53.6943
11	1.6411	0.0508	-0.206	2.8655	-0.3471	2.8101	0.0743	0.7256	-0.0986	-0.1622	-0.0173	-0.5902	0.1902	0.6379	0.8859	0.1396	0.0512	0.0534	0.6332	-0.0681	0.1664	31.5634	5.0528	-46.4173
12	2.4676	-1.0667	-1.1871	2.9244	2.6108	3.2194	0.4364	-0.2341	1.0545	-0.5436	0.108	-0.9711	-0.3765	0.7528	0.0364	0.4271	0.0781	0.2319	0.7157	-0.0635	0.771	18.4332	51.917	-60.238
13	0.7863	0.5638	0.6725	1.6997	-1.2083	1.7606	0.1217	0.0347	-0.369	0.2425	0.0957	-0.3654	-0.7594	0.4725	0.0127	0.5721	-0.1357	-0.0696	1.0147	-0.1766	0.5437	107.2313	23.5851	49.7992
14	1.4138	-0.0917	-0.0392	2.0368	-0.6393	1.446	-0.5422	0.3518	-0.3761	0.6475	0.1201	-0.8349	-0.0259	-0.0819	-0.0581	0.4506	0.0006	-0.285	0.7348	-0.0967	0.893	94.2304	-21.0267	62.7525
15	1.1299	1.0181	-0.537	1.3221	-0.5834	0.7743	-0.2204	2.1808	0.8805	0.187	0.7487	0.5263	-0.5158	-0.9173	0.0017	0.6559	0.2659	-0.0954	1.9199	0.4592	1.1665	56.72	-16.7334	57.3778
16	0.5629	-0.8581	1.0266	0.891	-0.8024	1.0051	-0.579	-1.3086	-0.7843	1.7204	0.7554	0.6796	1.1756	-1.1684	0.0027	2.0269	0.3038	0.4897	2.4593	0.1495	0.998	47.9268	-63.7986	48.2712

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	(chain A and resseq 7:270) or (chain B and resseq 271:286)	A	7 - 270
2	X-RAY DIFFRACTION	1	(chain A and resseq 7:270) or (chain B and resseq 271:286)	B	271 - 286
3	X-RAY DIFFRACTION	2	(chain B and resseq 7:270) or (chain A and resseq 271:286)	B	7 - 270
4	X-RAY DIFFRACTION	2	(chain B and resseq 7:270) or (chain A and resseq 271:286)	A	271 - 286
5	X-RAY DIFFRACTION	3	(chain C and resseq 7:270) or (chain D and resseq 271:286)	C	7 - 270
6	X-RAY DIFFRACTION	3	(chain C and resseq 7:270) or (chain D and resseq 271:286)	D	271 - 286
7	X-RAY DIFFRACTION	4	(chain D and resseq 7:270) or (chain C and resseq 271:286)	D	7 - 270
8	X-RAY DIFFRACTION	4	(chain D and resseq 7:270) or (chain C and resseq 271:286)	C	271 - 286
9	X-RAY DIFFRACTION	5	(chain E and resseq 7:270) or (chain F and resseq 271:286)	E	7 - 270
10	X-RAY DIFFRACTION	5	(chain E and resseq 7:270) or (chain F and resseq 271:286)	F	271 - 286
11	X-RAY DIFFRACTION	6	(chain F and resseq 7:270) or (chain E and resseq 271:286)	F	7 - 270
12	X-RAY DIFFRACTION	6	(chain F and resseq 7:270) or (chain E and resseq 271:286)	E	271 - 286
13	X-RAY DIFFRACTION	7	(chain G and resseq 7:270) or (chain H and resseq 271:286)	G	7 - 270
14	X-RAY DIFFRACTION	7	(chain G and resseq 7:270) or (chain H and resseq 271:286)	H	271 - 286
15	X-RAY DIFFRACTION	8	(chain H and resseq 7:270) or (chain G and resseq 271:286)	H	7 - 270
16	X-RAY DIFFRACTION	8	(chain H and resseq 7:270) or (chain G and resseq 271:286)	G	271 - 286
17	X-RAY DIFFRACTION	9	(chain I and resseq 7:270) or (chain J and resseq 271:286)	I	7 - 270
18	X-RAY DIFFRACTION	9	(chain I and resseq 7:270) or (chain J and resseq 271:286)	J	271 - 286
19	X-RAY DIFFRACTION	10	(chain J and resseq 7:270) or (chain I and resseq 271:286)	J	7 - 270
20	X-RAY DIFFRACTION	10	(chain J and resseq 7:270) or (chain I and resseq 271:286)	I	271 - 286
21	X-RAY DIFFRACTION	11	(chain K and resseq 7:270) or (chain L and resseq 271:286)	K	7 - 270
22	X-RAY DIFFRACTION	11	(chain K and resseq 7:270) or (chain L and resseq 271:286)	L	271 - 286
23	X-RAY DIFFRACTION	12	(chain L and resseq 7:270) or (chain K and resseq 271:286)	L	7 - 270
24	X-RAY DIFFRACTION	12	(chain L and resseq 7:270) or (chain K and resseq 271:286)	K	271 - 286
25	X-RAY DIFFRACTION	13	(chain M and resseq 7:270) or (chain N and resseq 271:286)	M	7 - 270
26	X-RAY DIFFRACTION	13	(chain M and resseq 7:270) or (chain N and resseq 271:286)	N	271 - 286
27	X-RAY DIFFRACTION	14	(chain N and resseq 7:270) or (chain M and resseq 271:286)	N	7 - 270
28	X-RAY DIFFRACTION	14	(chain N and resseq 7:270) or (chain M and resseq 271:286)	M	271 - 286
29	X-RAY DIFFRACTION	15	(chain O and resseq 7:270) or (chain P and resseq 271:286)	O	7 - 270
30	X-RAY DIFFRACTION	15	(chain O and resseq 7:270) or (chain P and resseq 271:286)	P	271 - 286
31	X-RAY DIFFRACTION	16	(chain P and resseq 7:270) or (chain O and resseq 271:286)	P	7 - 270
32	X-RAY DIFFRACTION	16	(chain P and resseq 7:270) or (chain O and resseq 271:286)	O	271 - 286

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