PDB-1szp: A Crystal Structure of the Rad51 Filament

ID or keywords:

Entry

Database: PDB / ID: 1szp

Title

A Crystal Structure of the Rad51 Filament

Components

DNA repair protein RAD51

Keywords

DNA BINDING PROTEIN / homologous recombination / asymmetry / Rad51 filament

Function / homology

Function and homology information

Presynaptic phase of homologous DNA pairing and strand exchange / heteroduplex formation / meiotic joint molecule formation / mitochondrial chromosome / mitotic recombination-dependent replication fork processing / chromosome organization involved in meiotic cell cycle / DNA recombinase assembly / DNA strand invasion / mitotic recombination / DNA strand exchange activity ...
Similarity search - Function

Biological species

Saccharomyces cerevisiae (brewer's yeast)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.25 Å

Authors

Conway, A.B. / Lynch, T.W. / Zhang, Y. / Fortin, G.S. / Symington, L.S. / Rice, P.A.

Citation

Journal: Nat.Struct.Mol.Biol. / Year: 2004
Title: Crystal structure of a Rad51 filament.
Authors: Conway, A.B. / Lynch, T.W. / Zhang, Y. / Fortin, G.S. / Fung, C.W. / Symington, L.S. / Rice, P.A.

History

Deposition	Apr 6, 2004	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 13, 2004	Provider: repository / Type: Initial release
Revision 1.1	Apr 30, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.3	Oct 27, 2021	Group: Database references / Derived calculations / Category: database_2 / 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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4	Aug 23, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	1szp.cif.gz	331.4 KB	Display	PDBx/mmCIF format
PDB format	pdb1szp.ent.gz	264.7 KB	Display	PDB format
PDBx/mmJSON format	1szp.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sz/1szp ftp://data.pdbj.org/pub/pdb/validation_reports/sz/1szp	HTTPS FTP

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Related structure data

Related structure data	1n0wS S: Starting model for refinement
Similar structure data	4ycv-d 1io8-3 4c4q-d 5jnx-d 6r4o-d 2wet-d 6f8z-d 1v8d-3 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

Related structure data

1n0wS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#172 - Apr 2014 RecA and Rad51 similarity (13) #121 - Jan 2010 70S Ribosomes similarity (2) #253 - Jan 2021 Expressome similarity (2) #55 - Jul 2004 DNA Ligase similarity (1) #10 - Oct 2000 Ribosome similarity (1)

Deposited unit

A: DNA repair protein RAD51

B: DNA repair protein RAD51

C: DNA repair protein RAD51

D: DNA repair protein RAD51

E: DNA repair protein RAD51

F: DNA repair protein RAD51

hetero molecules

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

1

A: DNA repair protein RAD51

D: DNA repair protein RAD51

hetero molecules

A: DNA repair protein RAD51

D: DNA repair protein RAD51

hetero molecules

A: DNA repair protein RAD51

D: DNA repair protein RAD51

hetero molecules

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

2

B: DNA repair protein RAD51

C: DNA repair protein RAD51

hetero molecules

B: DNA repair protein RAD51

C: DNA repair protein RAD51

hetero molecules

B: DNA repair protein RAD51

C: DNA repair protein RAD51

hetero molecules

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

3

E: DNA repair protein RAD51

F: DNA repair protein RAD51

hetero molecules

E: DNA repair protein RAD51

F: DNA repair protein RAD51

hetero molecules

E: DNA repair protein RAD51

F: DNA repair protein RAD51

hetero molecules

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

Unit cell

Length a, b, c (Å)	135.262, 135.262, 128.887
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	144
Space group name H-M	P3₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	VAL	VAL	VAL	VAL	2	A	A	81 - 140	2 - 61
2	1	1	VAL	VAL	VAL	VAL	2	D	D	81 - 140	2 - 61
3	1	1	VAL	VAL	VAL	VAL	2	E	E	81 - 140	2 - 61
4	1	1	VAL	VAL	VAL	VAL	2	F	F	81 - 140	2 - 61
1	1	2	ASN	ASN	VAL	VAL	2	B	B	89 - 140	10 - 61
2	1	2	ASN	ASN	VAL	VAL	2	C	C	89 - 140	10 - 61
1	1	3	GLY	GLY	THR	THR	5	A	A	143 - 146	64 - 67
2	1	3	GLY	GLY	THR	THR	5	B	B	143 - 146	64 - 67
3	1	3	GLY	GLY	THR	THR	5	C	C	143 - 146	64 - 67
4	1	3	GLY	GLY	THR	THR	5	D	D	143 - 146	64 - 67
5	1	3	GLY	GLY	THR	THR	5	E	E	143 - 146	64 - 67
6	1	3	GLY	GLY	THR	THR	5	F	F	143 - 146	64 - 67
1	1	4	ALA	ALA	LEU	LEU	5	A	A	148 - 157	69 - 78
2	1	4	ALA	ALA	LEU	LEU	5	B	B	148 - 157	69 - 78
3	1	4	ALA	ALA	LEU	LEU	5	C	C	148 - 157	69 - 78
4	1	4	ALA	ALA	LEU	LEU	5	F	F	148 - 157	69 - 78
1	1	5	ALA	ALA	LEU	LEU	5	D	D	148 - 157	69 - 78
2	1	5	ALA	ALA	LEU	LEU	5	E	E	148 - 157	69 - 78
1	1	6	CYS	CYS	LEU	LEU	6	A	A	159 - 160	80 - 81
2	1	6	CYS	CYS	LEU	LEU	6	B	B	159 - 160	80 - 81
3	1	6	CYS	CYS	LEU	LEU	6	C	C	159 - 160	80 - 81
4	1	6	CYS	CYS	LEU	LEU	6	D	D	159 - 160	80 - 81
5	1	6	CYS	CYS	LEU	LEU	6	E	E	159 - 160	80 - 81
6	1	6	CYS	CYS	LEU	LEU	6	F	F	159 - 160	80 - 81
1	1	7	THR	THR	VAL	VAL	2	A	A	162 - 282	83 - 203
2	1	7	THR	THR	VAL	VAL	2	B	B	162 - 282	83 - 203
3	1	7	THR	THR	VAL	VAL	2	C	C	162 - 282	83 - 203
4	1	7	THR	THR	VAL	VAL	2	D	D	162 - 282	83 - 203
5	1	7	THR	THR	VAL	VAL	2	E	E	162 - 282	83 - 203
6	1	7	THR	THR	VAL	VAL	2	F	F	162 - 282	83 - 203
7	2	7	ALA	ALA	VAL	VAL	2	A	A	304 - 327	225 - 248
8	2	7	ALA	ALA	VAL	VAL	2	B	B	304 - 327	225 - 248
9	2	7	ALA	ALA	VAL	VAL	2	C	C	304 - 327	225 - 248
10	2	7	ALA	ALA	VAL	VAL	2	D	D	304 - 327	225 - 248
11	2	7	ALA	ALA	VAL	VAL	2	E	E	304 - 327	225 - 248
12	2	7	ALA	ALA	VAL	VAL	2	F	F	304 - 327	225 - 248
1	1	8	GLY	GLY	SER	SER	5	A	A	346 - 354	267 - 275
2	1	8	GLY	GLY	SER	SER	5	D	D	346 - 354	267 - 275
3	1	8	GLY	GLY	SER	SER	5	E	E	346 - 354	267 - 275
4	1	8	GLY	GLY	SER	SER	5	F	F	346 - 354	267 - 275
1	1	9	GLY	GLY	SER	SER	5	B	B	346 - 354	267 - 275
2	1	9	GLY	GLY	SER	SER	5	C	C	346 - 354	267 - 275
1	1	10	ALA	ALA	ARG	ARG	6	A	A	284 - 287	205 - 208
2	1	10	ALA	ALA	ARG	ARG	6	B	B	284 - 287	205 - 208
3	1	10	ALA	ALA	ARG	ARG	6	C	C	284 - 287	205 - 208
4	1	10	ALA	ALA	ARG	ARG	6	D	D	284 - 287	205 - 208
5	1	10	ALA	ALA	ARG	ARG	6	E	E	284 - 287	205 - 208
6	1	10	ALA	ALA	ARG	ARG	6	F	F	284 - 287	205 - 208
1	1	11	GLU	GLU	HIS	HIS	6	A	A	295 - 302	216 - 223
2	1	11	GLU	GLU	HIS	HIS	6	B	B	295 - 302	216 - 223
3	1	11	GLU	GLU	HIS	HIS	6	C	C	295 - 302	216 - 223
4	1	11	GLU	GLU	HIS	HIS	6	D	D	295 - 302	216 - 223
5	1	11	GLU	GLU	HIS	HIS	6	E	E	295 - 302	216 - 223
6	1	11	GLU	GLU	HIS	HIS	6	F	F	295 - 302	216 - 223
1	1	12	THR	THR	PRO	PRO	5	A	A	356 - 395	277 - 316
2	1	12	THR	THR	PRO	PRO	5	D	D	356 - 395	277 - 316
3	1	12	THR	THR	PRO	PRO	5	E	E	356 - 395	277 - 316
4	1	12	THR	THR	PRO	PRO	5	F	F	356 - 395	277 - 316
1	1	13	THR	THR	VAL	VAL	5	B	B	356 - 373	277 - 294
2	1	13	THR	THR	VAL	VAL	5	C	C	356 - 373	277 - 294
3	2	13	GLU	GLU	PRO	PRO	5	B	B	382 - 395	303 - 316
4	2	13	GLU	GLU	PRO	PRO	5	C	C	382 - 395	303 - 316
1	1	14	ILE	ILE	GLU	GLU	6	A	A	180 - 186	101 - 107
2	1	14	ILE	ILE	GLU	GLU	6	B	B	180 - 186	101 - 107
3	1	14	ILE	ILE	GLU	GLU	6	C	C	180 - 186	101 - 107
4	1	14	ILE	ILE	GLU	GLU	6	D	D	180 - 186	101 - 107
5	1	14	ILE	ILE	GLU	GLU	6	E	E	180 - 186	101 - 107
6	1	14	ILE	ILE	GLU	GLU	6	F	F	180 - 186	101 - 107
7	2	14	THR	THR	LYS	LYS	6	A	A	356 - 362	277 - 283
8	2	14	THR	THR	LYS	LYS	6	B	B	356 - 362	277 - 283
9	2	14	THR	THR	LYS	LYS	6	C	C	356 - 362	277 - 283
10	2	14	THR	THR	LYS	LYS	6	D	D	356 - 362	277 - 283
11	2	14	THR	THR	LYS	LYS	6	E	E	356 - 362	277 - 283
12	2	14	THR	THR	LYS	LYS	6	F	F	356 - 362	277 - 283

NCS ensembles :

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

Details

biological assembly is created from one observed dimer and a three-fold screw axis

#1: Protein	DNA repair protein RAD51 Mass: 34902.039 Da / Num. of mol.: 6 / Fragment: del(1-79) Source method: isolated from a genetically manipulated source Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast) Gene: RAD51, YER095W / Plasmid: pET21d / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta(DE3)pLysS / References: UniProt: P25454
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄

#1: Protein

DNA repair protein RAD51

Mass: 34902.039 Da / Num. of mol.: 6 / Fragment: del(1-79)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Saccharomyces cerevisiae (brewer's yeast)
Gene: RAD51, YER095W / Plasmid: pET21d / Production host:

Escherichia coli (E. coli) / Strain (production host): Rosetta(DE3)pLysS / References: UniProt: P25454

#2: Chemical

ChemComp-SO4 / SULFATE ION

Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO₄

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.25 Å³/Da / Density % sol: 62.15 %
Crystal grow	Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 5 Details: NaCitrate, PEG 5000-MME, Xylitol, Ammmonium Sulfate, Sodium Chloride, Magnesium Chloride, Dithiotritol, Sodium Azide, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 292K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 14-BM-C / Wavelength: 0.9 Å
Detector	Type: ADSC QUANTUM 4 / Detector: CCD / Date: Feb 25, 2003
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9 Å / Relative weight: 1
Reflection	Resolution: 3.25→40 Å / Num. all: 41797 / Num. obs: 41066 / % possible obs: 99.2 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3

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Processing

Software

Name	Version	Classification
REFMAC	5.1.24	refinement
DENZO		data reduction
SCALEPACK		data scaling
EPMR		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1N0W

1n0w

Resolution: 3.25→40 Å / Cor.coef. F_o:F_c: 0.881 / Cor.coef. F_o:F_c free: 0.847 / SU B: 24.894 / SU ML: 0.416 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.63
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.31978	4063	9.9 %	RANDOM
R_work	0.2678	-	-	-
all	0.2728	41797	-	-
obs	0.27286	36964	88.4 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 48.895 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.99 Å²	1.5 Å²	0 Å²
2-	-	2.99 Å²	0 Å²
3-	-	-	-4.49 Å²

Refinement step

Cycle: LAST / Resolution: 3.25→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12553	0	30	0	12583

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.043	0.021	12665
X-RAY DIFFRACTION	r_bond_other_d	0.004	0.02	11591
X-RAY DIFFRACTION	r_angle_refined_deg	2.846	1.966	17183
X-RAY DIFFRACTION	r_angle_other_deg	1.321	3	26581
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.345	5	1704
X-RAY DIFFRACTION	r_dihedral_angle_2_deg
X-RAY DIFFRACTION	r_dihedral_angle_3_deg
X-RAY DIFFRACTION	r_dihedral_angle_4_deg
X-RAY DIFFRACTION	r_chiral_restr	0.147	0.2	2061
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.02	14440
X-RAY DIFFRACTION	r_gen_planes_other	0.01	0.02	2528
X-RAY DIFFRACTION	r_nbd_refined	0.388	0.2	3966
X-RAY DIFFRACTION	r_nbd_other	0.291	0.2	15299
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other	0.114	0.2	9532
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.223	0.2	686
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.258	0.2	44
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.249	0.2	147
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.3	0.2	6
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_mcbond_it	1.722	1.5	8489
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	3.266	2	13413
X-RAY DIFFRACTION	r_scbond_it	4.257	3	4176
X-RAY DIFFRACTION	r_scangle_it	7.57	4.5	3770
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	355	tight positional	0.08	0.05
1	2	D	355	tight positional	0.07	0.05
1	3	E	355	tight positional	0.07	0.05
1	4	F	355	tight positional	0.07	0.05
2	1	B	307	tight positional	0.03	0.05
7	1	A	853	tight positional	0.08	0.05
7	2	B	853	tight positional	0.08	0.05
7	3	C	853	tight positional	0.08	0.05
7	4	D	853	tight positional	0.08	0.05
7	5	E	853	tight positional	0.08	0.05
7	6	F	853	tight positional	0.09	0.05
1	1	A	457	medium positional	0.24	0.5
1	2	D	457	medium positional	0.23	0.5
1	3	E	457	medium positional	0.25	0.5
1	4	F	457	medium positional	0.23	0.5
2	1	B	384	medium positional	0.11	0.5
3	1	A	23	medium positional	0.12	0.5
3	2	B	23	medium positional	0.15	0.5
3	3	C	23	medium positional	0.15	0.5
3	4	D	23	medium positional	0.14	0.5
3	5	E	23	medium positional	0.08	0.5
3	6	F	23	medium positional	0.12	0.5
4	1	A	60	medium positional	0.16	0.5
4	2	B	60	medium positional	0.15	0.5
4	3	C	60	medium positional	0.17	0.5
4	4	F	60	medium positional	0.13	0.5
5	1	D	60	medium positional	0.08	0.5
7	1	A	1232	medium positional	0.46	0.5
7	2	B	1232	medium positional	0.38	0.5
7	3	C	1232	medium positional	0.37	0.5
7	4	D	1232	medium positional	0.3	0.5
7	5	E	1232	medium positional	0.32	0.5
7	6	F	1232	medium positional	0.39	0.5
8	1	A	51	medium positional	0.21	0.5
8	2	D	51	medium positional	0.21	0.5
8	3	E	51	medium positional	0.22	0.5
8	4	F	51	medium positional	0.21	0.5
9	1	B	51	medium positional	0.22	0.5
12	1	A	231	medium positional	0.15	0.5
12	2	D	231	medium positional	0.16	0.5
12	3	E	231	medium positional	0.16	0.5
12	4	F	231	medium positional	0.15	0.5
13	1	B	184	medium positional	0.12	0.5
3	1	A	33	loose positional	0.17	5
3	2	B	33	loose positional	0.27	5
3	3	C	33	loose positional	0.21	5
3	4	D	33	loose positional	0.25	5
3	5	E	33	loose positional	0.17	5
3	6	F	33	loose positional	0.2	5
4	1	A	68	loose positional	0.23	5
4	2	B	68	loose positional	0.3	5
4	3	C	68	loose positional	0.24	5
4	4	F	68	loose positional	0.29	5
5	1	D	68	loose positional	0.12	5
6	1	A	29	loose positional	0.24	5
6	2	B	29	loose positional	0.18	5
6	3	C	29	loose positional	0.28	5
6	4	D	29	loose positional	0.11	5
6	5	E	29	loose positional	0.17	5
6	6	F	29	loose positional	0.18	5
8	1	A	53	loose positional	0.99	5
8	2	D	53	loose positional	0.82	5
8	3	E	53	loose positional	0.92	5
8	4	F	53	loose positional	0.93	5
9	1	B	53	loose positional	0.51	5
10	1	A	58	loose positional	1.01	5
10	2	B	58	loose positional	0.82	5
10	3	C	58	loose positional	0.89	5
10	4	D	58	loose positional	0.6	5
10	5	E	58	loose positional	0.58	5
10	6	F	58	loose positional	1.17	5
11	1	A	80	loose positional	0.74	5
11	2	B	80	loose positional	0.64	5
11	3	C	80	loose positional	0.38	5
11	4	D	80	loose positional	0.43	5
11	5	E	80	loose positional	0.45	5
11	6	F	80	loose positional	0.68	5
12	1	A	326	loose positional	0.24	5
12	2	D	326	loose positional	0.25	5
12	3	E	326	loose positional	0.25	5
12	4	F	326	loose positional	0.24	5
13	1	B	265	loose positional	0.19	5
14	1	A	226	loose positional	0.3	5
14	2	B	226	loose positional	0.53	5
14	3	C	226	loose positional	0.46	5
14	4	D	226	loose positional	0.3	5
14	5	E	226	loose positional	0.3	5
14	6	F	226	loose positional	0.3	5
1	1	A	355	tight thermal	11.39	0
1	2	D	355	tight thermal	11.57	0
1	3	E	355	tight thermal	11.69	0
1	4	F	355	tight thermal	12	0
2	1	B	307	tight thermal	1.77	0
7	1	A	853	tight thermal	12.25	0
7	2	B	853	tight thermal	16.46	0
7	3	C	853	tight thermal	15.84	0
7	4	D	853	tight thermal	8.49	0
7	5	E	853	tight thermal	8.99	0
7	6	F	853	tight thermal	13.58	0
1	1	A	457	medium thermal	11.35	0
1	2	D	457	medium thermal	11.2	0
1	3	E	457	medium thermal	11.46	0
1	4	F	457	medium thermal	11.48	0
2	1	B	384	medium thermal	1.66	0
3	1	A	23	medium thermal	3.17	0
3	2	B	23	medium thermal	7.12	0
3	3	C	23	medium thermal	6.79	0
3	4	D	23	medium thermal	4.9	0
3	5	E	23	medium thermal	4.36	0
3	6	F	23	medium thermal	4.11	0
4	1	A	60	medium thermal	8.62	0
4	2	B	60	medium thermal	8.46	0
4	3	C	60	medium thermal	11.14	0
4	4	F	60	medium thermal	10.95	0
5	1	D	60	medium thermal	0.86	0
7	1	A	1232	medium thermal	11.9	0
7	2	B	1232	medium thermal	16.27	0
7	3	C	1232	medium thermal	15.72	0
7	4	D	1232	medium thermal	8.95	0
7	5	E	1232	medium thermal	9.3	0
7	6	F	1232	medium thermal	12.64	0
8	1	A	51	medium thermal	8.45	0
8	2	D	51	medium thermal	7.79	0
8	3	E	51	medium thermal	7.91	0
8	4	F	51	medium thermal	7.96	0
9	1	B	51	medium thermal	5.41	0
12	1	A	231	medium thermal	16.4	0
12	2	D	231	medium thermal	15.45	0
12	3	E	231	medium thermal	16.05	0
12	4	F	231	medium thermal	15.03	0
13	1	B	184	medium thermal	2.16	0
3	1	A	33	loose thermal	3.92	0
3	2	B	33	loose thermal	6.37	0
3	3	C	33	loose thermal	4.56	0
3	4	D	33	loose thermal	5.71	0
3	5	E	33	loose thermal	3.35	0
3	6	F	33	loose thermal	2.77	0
4	1	A	68	loose thermal	7.08	0
4	2	B	68	loose thermal	6.77	0
4	3	C	68	loose thermal	10.61	0
4	4	F	68	loose thermal	10.23	0
5	1	D	68	loose thermal	2.12	0
6	1	A	29	loose thermal	11.05	0
6	2	B	29	loose thermal	5.39	0
6	3	C	29	loose thermal	2.52	0
6	4	D	29	loose thermal	10.01	0
6	5	E	29	loose thermal	10.73	0
6	6	F	29	loose thermal	14.03	0
8	1	A	53	loose thermal	8.45	0
8	2	D	53	loose thermal	10.01	0
8	3	E	53	loose thermal	7.63	0
8	4	F	53	loose thermal	9.17	0
9	1	B	53	loose thermal	5.39	0
10	1	A	58	loose thermal	8.85	0
10	2	B	58	loose thermal	23.34	0
10	3	C	58	loose thermal	30.55	0
10	4	D	58	loose thermal	16.56	0
10	5	E	58	loose thermal	22.79	0
10	6	F	58	loose thermal	7.78	0
11	1	A	80	loose thermal	9.91	0
11	2	B	80	loose thermal	31.7	0
11	3	C	80	loose thermal	30.45	0
11	4	D	80	loose thermal	23.61	0
11	5	E	80	loose thermal	25.51	0
11	6	F	80	loose thermal	14.29	0
12	1	A	326	loose thermal	15.22	0
12	2	D	326	loose thermal	14.88	0
12	3	E	326	loose thermal	14.89	0
12	4	F	326	loose thermal	14.32	0
13	1	B	265	loose thermal	2.42	0
14	1	A	226	loose thermal	20.75	0
14	2	B	226	loose thermal	26.88	0
14	3	C	226	loose thermal	22.93	0
14	4	D	226	loose thermal	6.86	0
14	5	E	226	loose thermal	7.2	0
14	6	F	226	loose thermal	21.74	0

LS refinement shell

Resolution: 3.25→3.337 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.373	263
R_work	0.353	2719

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	3.1712	-0.0597	-0.503	1.9401	1.1879	-0.9799	0.1711	0.0151	0.0003	0.1257	-0.1639	0.036	-0.0589	0.1546	-0.0072	0.227	0.0342	0.0087	0.1681	0.0209	0.2865	15.1875	22.1256	77.2414
2	3.1259	-0.8482	-0.7639	4.9797	0.1384	3.8861	0.1146	-0.826	-0.2511	0.7876	-0.2508	-0.0203	0.5632	0.3991	0.1362	0.5072	0.0114	-0.0222	0.2886	0.0219	0.3503	-41.5813	40.2706	56.3545
3	4.6626	-0.4637	-0.3858	6.1749	-1.1811	4.1919	-0.1315	-0.5919	-0.3277	1.0094	0.0064	0.0236	0.0884	0.5966	0.1251	0.3293	0.0834	-0.078	0.4692	0.0055	0.3163	-55.7003	62.1947	77.9502
4	4.1758	-0.1274	0.2449	-0.5	0.06	2.3208	0.1022	-0.0178	-0.2205	0.3761	0.0939	0.1304	0.1791	0.3056	-0.1962	0.2102	0.1902	-0.1036	0.1936	-0.0265	0.2609	29.8312	-1.5908	55.4575
5	0.0327	1.8471	-0.6541	3.6684	0.6456	2.9296	0.0278	-0.2942	-0.1811	0.0599	0.249	0.0847	-0.02	0.2727	-0.2768	0.05	-0.081	-0.0271	0.3394	-0.0871	0.2579	83.9287	-14.0074	76.9766
6	1.3663	-0.5736	-0.0836	2.1402	0.4196	-0.6769	0.0095	-0.1978	0.1361	-0.0391	-0.128	0.0888	0.0787	0.1488	0.1186	0.2087	-0.0606	0.0189	0.2112	-0.0164	0.2941	94.4222	-41.2026	55.7312
7	1.0629	-0.2393	0.0915	0.8065	-0.0884	1.4406	-0.0405	0.0639	-0.0218	0.0574	0.0112	-0.0083	-0.1585	0.0689	0.0293	0.2162	-0.025	0.0112	0.1077	0.0554	0.2461	12.0502	24.2746	48.8701
8	0.2604	0.5176	-0.6221	1.9712	-1.0164	2.7698	-0.1609	0.1149	-0.1306	0.0307	0.0874	-0.1694	-0.1921	-0.4625	0.0735	0.1227	0.1077	-0.0173	0.2779	-0.0605	0.1994	-40.1857	44.6831	27.5109
9	0.8608	-1.1048	0.8015	1.2575	-1.6164	2.5198	-0.0615	-0.1398	0.0351	-0.1095	-0.0086	-0.1361	0.2764	-0.4572	0.0701	0.1786	-0.1333	0.0656	0.2403	-0.0651	0.2312	-58.7948	65.6217	49.0118
10	0.2032	-0.0283	-0.2716	1.3736	-0.0606	0.8894	-0.0002	-0.0011	-0.0039	0.1097	0.0659	-0.1289	-0.1154	0.1127	-0.0658	0.1006	0.0289	0.003	0.2932	-0.033	0.2622	28.1535	3.0561	26.836
11	1.2665	-0.3277	-0.007	0.4382	0.0126	1.3879	0.0085	-0.0506	0.0755	-0.0528	0.0712	0.0162	-0.1956	-0.0454	-0.0797	0.2101	-0.1257	0.0282	0.1335	-0.0167	0.2617	79.0549	-13.141	48.3577
12	0.138	0.0514	-0.019	1.1542	0.213	0.9375	0.0436	0.0147	0.0183	0.0033	-0.0968	-0.0338	-0.0179	0.1775	0.0532	0.1388	-0.047	0.0433	0.2268	0.0207	0.2604	94.667	-37.2375	27.4471
13	1.2332	-0.5459	0.7073	0.9903	0.6089	0.5374	-0.07	0.0305	-0.1405	-0.2618	-0.0753	0.0271	-0.0575	-0.004	0.1453	0.248	0.0398	-0.052	0.1438	0.0718	0.2722	-1.2837	24.6843	38.6339
14	3.1462	0.7743	0.8146	4.8073	3.0731	3.1251	0.1214	0.0472	0.2739	-0.4739	0.1361	0.2963	-0.7935	-0.4857	-0.2575	0.2343	0.1647	-0.0755	0.3761	0.0862	0.196	-45.9207	54.4144	14.9885
15	1.701	-0.636	-0.1723	3.7746	2.1509	4.0704	0.4824	0.3523	0.0922	-0.1166	-0.1019	0.4465	0.2218	-0.9991	-0.3806	0.2427	-0.1904	-0.1029	0.3937	-0.0203	0.1898	-70.2155	65.6723	36.4469
16	3.1542	-0.9162	-2.0651	3.0068	3.5738	3.6215	0.0679	0.2474	0.2755	-0.0238	0.1091	0.1096	-0.3517	0.3801	-0.177	0.146	-0.0217	-0.0196	0.204	0.1361	0.2338	22.8304	15.7693	16.976
17	1.3022	0.9814	-1.3542	2.3793	0.4345	0.6732	-0.0167	-0.2707	0.0326	-0.2553	0.2392	0.2321	-0.4055	-0.0039	-0.2225	0.2128	0.0103	-0.0976	0.1428	0.0539	0.239	65.4238	-11.41	38.492
18	1.3737	0.0744	-0.0789	1.9168	1.0846	2.4528	-0.2436	0.2327	0.1136	-0.1088	0.0587	0.0761	-0.1943	-0.006	0.1849	0.1844	-0.055	0.0458	0.1861	0.086	0.2652	88.3849	-25.5655	17.0999

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	81 - 140	2 - 61
2	X-RAY DIFFRACTION	2	B	B	89 - 140	10 - 61
3	X-RAY DIFFRACTION	3	C	C	89 - 140	10 - 61
4	X-RAY DIFFRACTION	4	D	D	81 - 140	2 - 61
5	X-RAY DIFFRACTION	5	E	E	81 - 140	2 - 61
6	X-RAY DIFFRACTION	6	F	F	81 - 140	2 - 61
7	X-RAY DIFFRACTION	7	A	A	162 - 282	83 - 203
8	X-RAY DIFFRACTION	7	A	A	304 - 327	225 - 248
9	X-RAY DIFFRACTION	8	B	B	162 - 282	83 - 203
10	X-RAY DIFFRACTION	8	B	B	304 - 327	225 - 248
11	X-RAY DIFFRACTION	9	C	C	162 - 282	83 - 203
12	X-RAY DIFFRACTION	9	C	C	304 - 327	225 - 248
13	X-RAY DIFFRACTION	10	D	D	162 - 282	83 - 203
14	X-RAY DIFFRACTION	10	D	D	304 - 327	225 - 248
15	X-RAY DIFFRACTION	11	E	E	162 - 282	83 - 203
16	X-RAY DIFFRACTION	11	E	E	304 - 327	225 - 248
17	X-RAY DIFFRACTION	12	F	F	162 - 282	83 - 203
18	X-RAY DIFFRACTION	12	F	F	304 - 327	225 - 248
19	X-RAY DIFFRACTION	13	A	A	356 - 395	277 - 316
20	X-RAY DIFFRACTION	14	B	B	356 - 373	277 - 294
21	X-RAY DIFFRACTION	14	B	B	382 - 395	303 - 316
22	X-RAY DIFFRACTION	15	C	C	356 - 373	277 - 294
23	X-RAY DIFFRACTION	15	C	C	382 - 395	303 - 316
24	X-RAY DIFFRACTION	16	D	D	356 - 395	277 - 316
25	X-RAY DIFFRACTION	17	E	E	356 - 395	277 - 316
26	X-RAY DIFFRACTION	18	F	F	356 - 395	277 - 316

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