PDB-4py3: Crystal Structure of the N-terminal FIC domain of Bep8 protein (V...

ID or keywords:

Entry

Database: PDB / ID: 4py3

Title

Crystal Structure of the N-terminal FIC domain of Bep8 protein (VirB-translocated Bartonella effector protein) from Bartonella sp. 1-1C

Components

Bartonella effector protein (Bep) substrate of VirB T4SS

Keywords

PROTEIN BINDING / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Seattle Structural Genomics Center for Infectious Disease / SSGCID / FIC domain / cell filamentation

Function / homology

Function and homology information

protein adenylyltransferase / regulation of cell division / nucleotidyltransferase activity / ATP binding
Similarity search - Function

Biological species

Bartonella sp. 1-1C (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.35 Å

Authors

Seattle Structural Genomics Center for Infectious Disease / Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: Microorganisms / Year: 2021
Title: Evolutionary Diversification of Host-Targeted Bartonella Effectors Proteins Derived from a Conserved FicTA Toxin-Antitoxin Module.
Authors: Schirmer, T. / de Beer, T.A.P. / Tamegger, S. / Harms, A. / Dietz, N. / Dranow, D.M. / Edwards, T.E. / Myler, P.J. / Phan, I. / Dehio, C.

History

Deposition	Mar 25, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 10, 2015	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2017	Group: Refinement description / Category: software
Revision 1.2	Sep 8, 2021	Group: Database references / Derived calculations Category: citation / citation_author ...citation / citation_author / database_2 / struct_ref_seq_dif / struct_site Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _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 1.3	Sep 20, 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.beg_label_asym_id ..._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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4py3.cif.gz	828.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4py3_validation.pdf.gz	527.9 KB	Display	wwPDB validaton report
Full document	4py3_full_validation.pdf.gz	544.2 KB	Display
Data in XML	4py3_validation.xml.gz	72 KB	Display
Data in CIF	4py3_validation.cif.gz	98.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/py/4py3 ftp://data.pdbj.org/pub/pdb/validation_reports/py/4py3	HTTPS FTP

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Related structure data

Related structure data	4lu4C 4m16C 4n67C 4npsSC 4wgjC 4xi8C S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1jud-d 4rrf-1 6b8q-4 5lm3-d 6hos-1 3crz-d 1h8s-1 1zrn-d 3bus-2 3fvv-1 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) 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
Other databases	TargetTrack: SSGCID-BaspA.17330.e

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Bartonella effector protein (Bep) substrate of VirB T4SS

B: Bartonella effector protein (Bep) substrate of VirB T4SS

C: Bartonella effector protein (Bep) substrate of VirB T4SS

D: Bartonella effector protein (Bep) substrate of VirB T4SS

E: Bartonella effector protein (Bep) substrate of VirB T4SS

F: Bartonella effector protein (Bep) substrate of VirB T4SS

G: Bartonella effector protein (Bep) substrate of VirB T4SS

H: Bartonella effector protein (Bep) substrate of VirB T4SS

I: Bartonella effector protein (Bep) substrate of VirB T4SS

J: Bartonella effector protein (Bep) substrate of VirB T4SS

hetero molecules

283 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Bartonella effector protein (Bep) substrate of VirB T4SS

defined by software
28.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Bartonella effector protein (Bep) substrate of VirB T4SS

defined by software
28.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Bartonella effector protein (Bep) substrate of VirB T4SS

defined by software
28.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Bartonella effector protein (Bep) substrate of VirB T4SS

defined by software
28.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Bartonella effector protein (Bep) substrate of VirB T4SS

defined by software
28.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Bartonella effector protein (Bep) substrate of VirB T4SS

defined by software
28.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Bartonella effector protein (Bep) substrate of VirB T4SS

defined by software
28.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Bartonella effector protein (Bep) substrate of VirB T4SS

defined by software
28.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

9

I: Bartonella effector protein (Bep) substrate of VirB T4SS

hetero molecules

defined by software
28.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

10

J: Bartonella effector protein (Bep) substrate of VirB T4SS

defined by software
28.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	55.810, 324.160, 86.130
Angle α, β, γ (deg.)	90.00, 109.24, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	HIS	HIS	ILE	ILE	A	A	8 - 220	8 - 220
2	1	HIS	HIS	ILE	ILE	B	B	8 - 220	8 - 220
1	2	HIS	HIS	LYS	LYS	A	A	8 - 219	8 - 219
2	2	HIS	HIS	LYS	LYS	C	C	8 - 219	8 - 219
1	3	HIS	HIS	LYS	LYS	A	A	8 - 219	8 - 219
2	3	HIS	HIS	LYS	LYS	D	D	8 - 219	8 - 219
1	4	HIS	HIS	LYS	LYS	A	A	8 - 219	8 - 219
2	4	HIS	HIS	LYS	LYS	E	E	8 - 219	8 - 219
1	5	MET	MET	LYS	LYS	A	A	9 - 218	9 - 218
2	5	MET	MET	LYS	LYS	F	F	9 - 218	9 - 218
1	6	HIS	HIS	LYS	LYS	A	A	8 - 219	8 - 219
2	6	HIS	HIS	LYS	LYS	G	G	8 - 219	8 - 219
1	7	HIS	HIS	LYS	LYS	A	A	8 - 219	8 - 219
2	7	HIS	HIS	LYS	LYS	H	H	8 - 219	8 - 219
1	8	HIS	HIS	ILE	ILE	A	A	8 - 220	8 - 220
2	8	HIS	HIS	ILE	ILE	I	I	8 - 220	8 - 220
1	9	HIS	HIS	LYS	LYS	A	A	8 - 218	8 - 218
2	9	HIS	HIS	LYS	LYS	J	J	8 - 218	8 - 218
1	10	HIS	HIS	LYS	LYS	B	B	8 - 219	8 - 219
2	10	HIS	HIS	LYS	LYS	C	C	8 - 219	8 - 219
1	11	HIS	HIS	LYS	LYS	B	B	8 - 219	8 - 219
2	11	HIS	HIS	LYS	LYS	D	D	8 - 219	8 - 219
1	12	HIS	HIS	LYS	LYS	B	B	8 - 219	8 - 219
2	12	HIS	HIS	LYS	LYS	E	E	8 - 219	8 - 219
1	13	MET	MET	LYS	LYS	B	B	9 - 218	9 - 218
2	13	MET	MET	LYS	LYS	F	F	9 - 218	9 - 218
1	14	HIS	HIS	LYS	LYS	B	B	8 - 219	8 - 219
2	14	HIS	HIS	LYS	LYS	G	G	8 - 219	8 - 219
1	15	HIS	HIS	LYS	LYS	B	B	8 - 219	8 - 219
2	15	HIS	HIS	LYS	LYS	H	H	8 - 219	8 - 219
1	16	HIS	HIS	ILE	ILE	B	B	8 - 220	8 - 220
2	16	HIS	HIS	ILE	ILE	I	I	8 - 220	8 - 220
1	17	HIS	HIS	LYS	LYS	B	B	8 - 218	8 - 218
2	17	HIS	HIS	LYS	LYS	J	J	8 - 218	8 - 218
1	18	HIS	HIS	LEU	LEU	C	C	8 - 223	8 - 223
2	18	HIS	HIS	LEU	LEU	D	D	8 - 223	8 - 223
1	19	HIS	HIS	ILE	ILE	C	C	8 - 220	8 - 220
2	19	HIS	HIS	ILE	ILE	E	E	8 - 220	8 - 220
1	20	MET	MET	LYS	LYS	C	C	9 - 218	9 - 218
2	20	MET	MET	LYS	LYS	F	F	9 - 218	9 - 218
1	21	HIS	HIS	ALA	ALA	C	C	8 - 222	8 - 222
2	21	HIS	HIS	ALA	ALA	G	G	8 - 222	8 - 222
1	22	HIS	HIS	LEU	LEU	C	C	8 - 223	8 - 223
2	22	HIS	HIS	LEU	LEU	H	H	8 - 223	8 - 223
1	23	HIS	HIS	LYS	LYS	C	C	8 - 219	8 - 219
2	23	HIS	HIS	LYS	LYS	I	I	8 - 219	8 - 219
1	24	HIS	HIS	LYS	LYS	C	C	8 - 218	8 - 218
2	24	HIS	HIS	LYS	LYS	J	J	8 - 218	8 - 218
1	25	HIS	HIS	ILE	ILE	D	D	8 - 220	8 - 220
2	25	HIS	HIS	ILE	ILE	E	E	8 - 220	8 - 220
1	26	MET	MET	LYS	LYS	D	D	9 - 218	9 - 218
2	26	MET	MET	LYS	LYS	F	F	9 - 218	9 - 218
1	27	HIS	HIS	ALA	ALA	D	D	8 - 222	8 - 222
2	27	HIS	HIS	ALA	ALA	G	G	8 - 222	8 - 222
1	28	HIS	HIS	LEU	LEU	D	D	8 - 223	8 - 223
2	28	HIS	HIS	LEU	LEU	H	H	8 - 223	8 - 223
1	29	HIS	HIS	LYS	LYS	D	D	8 - 219	8 - 219
2	29	HIS	HIS	LYS	LYS	I	I	8 - 219	8 - 219
1	30	HIS	HIS	LYS	LYS	D	D	8 - 218	8 - 218
2	30	HIS	HIS	LYS	LYS	J	J	8 - 218	8 - 218
1	31	MET	MET	LYS	LYS	E	E	9 - 218	9 - 218
2	31	MET	MET	LYS	LYS	F	F	9 - 218	9 - 218
1	32	HIS	HIS	ILE	ILE	E	E	8 - 220	8 - 220
2	32	HIS	HIS	ILE	ILE	G	G	8 - 220	8 - 220
1	33	HIS	HIS	ILE	ILE	E	E	8 - 220	8 - 220
2	33	HIS	HIS	ILE	ILE	H	H	8 - 220	8 - 220
1	34	HIS	HIS	LYS	LYS	E	E	8 - 219	8 - 219
2	34	HIS	HIS	LYS	LYS	I	I	8 - 219	8 - 219
1	35	HIS	HIS	LYS	LYS	E	E	8 - 218	8 - 218
2	35	HIS	HIS	LYS	LYS	J	J	8 - 218	8 - 218
1	36	MET	MET	LYS	LYS	F	F	9 - 218	9 - 218
2	36	MET	MET	LYS	LYS	G	G	9 - 218	9 - 218
1	37	MET	MET	LYS	LYS	F	F	9 - 218	9 - 218
2	37	MET	MET	LYS	LYS	H	H	9 - 218	9 - 218
1	38	MET	MET	LYS	LYS	F	F	9 - 218	9 - 218
2	38	MET	MET	LYS	LYS	I	I	9 - 218	9 - 218
1	39	MET	MET	LYS	LYS	F	F	9 - 218	9 - 218
2	39	MET	MET	LYS	LYS	J	J	9 - 218	9 - 218
1	40	HIS	HIS	ALA	ALA	G	G	8 - 222	8 - 222
2	40	HIS	HIS	ALA	ALA	H	H	8 - 222	8 - 222
1	41	HIS	HIS	LYS	LYS	G	G	8 - 219	8 - 219
2	41	HIS	HIS	LYS	LYS	I	I	8 - 219	8 - 219
1	42	HIS	HIS	LYS	LYS	G	G	8 - 218	8 - 218
2	42	HIS	HIS	LYS	LYS	J	J	8 - 218	8 - 218
1	43	HIS	HIS	LYS	LYS	H	H	8 - 219	8 - 219
2	43	HIS	HIS	LYS	LYS	I	I	8 - 219	8 - 219
1	44	HIS	HIS	LYS	LYS	H	H	8 - 218	8 - 218
2	44	HIS	HIS	LYS	LYS	J	J	8 - 218	8 - 218
1	45	HIS	HIS	LYS	LYS	I	I	8 - 218	8 - 218
2	45	HIS	HIS	LYS	LYS	J	J	8 - 218	8 - 218

NCS ensembles :

#1: Protein	Bartonella effector protein (Bep) substrate of VirB T4SS Mass: 28264.471 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bartonella sp. 1-1C (bacteria) / Gene: B11C_110376 / Production host: Escherichia coli (E. coli) / References: UniProt: E6YV77
#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 267 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.6 Å³/Da / Density % sol: 52.74 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 7 Details: JCSG+(f12): 30% Jeffamine M-600, pH=7.0, 100mM HEPES free acid/ NaOH, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97857 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 12, 2014 / Details: Beryllium Lenses

Radiation

Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97857 Å / Relative weight: 1

Reflection

Resolution: 2.35→50 Å / Num. all: 119584 / Num. obs: 118369 / % possible obs: 99 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 3.7 % / R_merge(I) obs: 0.08 / Net I/σ(I): 13.28

Reflection shell

Resolution (Å)	Highest resolution (Å)	R_merge(I) obs	Mean I/σ(I) obs	Diffraction-ID	% possible all
2.35-2.41		0.569	2.4	1	99.2
2.41-2.48		0.468	2.92	1	98.7
2.48-2.55		0.388	3.55	1	99.1
2.55-2.63		0.328	4.22	1	99.2
2.63-2.71		0.279	5.09	1	98.9
2.71-2.81		0.231	6.14	1	99.3
2.81-2.91		0.174	8.01	1	99.3
2.91-3.03		0.142	9.71	1	99.3
3.03-3.17		0.11	11.87	1	99.1
3.17-3.32		0.088	14.56	1	99.3
3.32-3.5		0.072	17.26	1	99
3.5-3.72		0.057	21.02	1	98.5
3.72-3.97		0.049	23.58	1	98.5
3.97-4.29		0.043	26.24	1	98.5
4.29-4.7		0.039	28.52	1	98.3
4.7-5.25		0.039	28.53	1	99
5.25-6.07		0.039	28.23	1	99.2
6.07-7.43		0.038	29.27	1	99.4
7.43-10.51		0.028	36.24	1	99.5
	10.51	0.025	37.73	1	96

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Phasing

Phasing

Method:

molecular replacement

Phasing MR

Model details: Phaser MODE: MR_AUTO

	Highest resolution	Lowest resolution
Rotation	2.35 Å	47.5 Å
Translation	2.35 Å	47.5 Å

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
PHASER	2.5.6	phasing
REFMAC	5.8.0069	refinement
PDB_EXTRACT	3.14	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 4NPS

4nps

Resolution: 2.35→50 Å / Cor.coef. F_o:F_c: 0.907 / Cor.coef. F_o:F_c free: 0.899 / SU B: 19.995 / SU ML: 0.223 / SU R Cruickshank DPI: 0.3506 / Cross valid method: THROUGHOUT / ESU R: 0.351 / ESU R Free: 0.239 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25873	5731	4.8 %	RANDOM
R_work	0.24191	-	-	-
obs	0.24273	112574	99.1 %	-
all	-	124036	-	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 48.131 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.13 Å²	0 Å²	1.61 Å²
2-	-	-4.66 Å²	0 Å²
3-	-	-	2.74 Å²

Refinement step

Cycle: LAST / Resolution: 2.35→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16432	0	8	267	16707

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	16833
X-RAY DIFFRACTION	r_bond_other_d	0.006	0.02	15199
X-RAY DIFFRACTION	r_angle_refined_deg	1.244	1.943	22801
X-RAY DIFFRACTION	r_angle_other_deg	1.407	3	34759
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.536	5	2136
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.47	24.413	784
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.677	15	2628
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.541	15	68
X-RAY DIFFRACTION	r_chiral_restr	0.067	0.2	2489
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	19546
X-RAY DIFFRACTION	r_gen_planes_other	0.004	0.02	4072
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.735	1.81	8565
X-RAY DIFFRACTION	r_mcbond_other	0.734	1.81	8564
X-RAY DIFFRACTION	r_mcangle_it	1.301	2.711	10691
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	0.628	1.683	8268
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
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 / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	10714	0.1
1	2	B	10714	0.1
2	1	A	11045	0.1
2	2	C	11045	0.1
3	1	A	10038	0.1
3	2	D	10038	0.1
4	1	A	11074	0.11
4	2	E	11074	0.11
5	1	A	9861	0.1
5	2	F	9861	0.1
6	1	A	10530	0.11
6	2	G	10530	0.11
7	1	A	10413	0.1
7	2	H	10413	0.1
8	1	A	11024	0.11
8	2	I	11024	0.11
9	1	A	10648	0.11
9	2	J	10648	0.11
10	1	B	11324	0.09
10	2	C	11324	0.09
11	1	B	10174	0.09
11	2	D	10174	0.09
12	1	B	11517	0.11
12	2	E	11517	0.11
13	1	B	10046	0.1
13	2	F	10046	0.1
14	1	B	11122	0.1
14	2	G	11122	0.1
15	1	B	10469	0.1
15	2	H	10469	0.1
16	1	B	11417	0.11
16	2	I	11417	0.11
17	1	B	11413	0.09
17	2	J	11413	0.09
18	1	C	10083	0.11
18	2	D	10083	0.11
19	1	C	11737	0.11
19	2	E	11737	0.11
20	1	C	10114	0.09
20	2	F	10114	0.09
21	1	C	11123	0.09
21	2	G	11123	0.09
22	1	C	10761	0.09
22	2	H	10761	0.09
23	1	C	11645	0.09
23	2	I	11645	0.09
24	1	C	11281	0.09
24	2	J	11281	0.09
25	1	D	10089	0.11
25	2	E	10089	0.11
26	1	D	9379	0.08
26	2	F	9379	0.08
27	1	D	10107	0.1
27	2	G	10107	0.1
28	1	D	9690	0.1
28	2	H	9690	0.1
29	1	D	10062	0.1
29	2	I	10062	0.1
30	1	D	10028	0.09
30	2	J	10028	0.09
31	1	E	10091	0.11
31	2	F	10091	0.11
32	1	E	11442	0.11
32	2	G	11442	0.11
33	1	E	10695	0.11
33	2	H	10695	0.11
34	1	E	11834	0.12
34	2	I	11834	0.12
35	1	E	11495	0.11
35	2	J	11495	0.11
36	1	F	9956	0.08
36	2	G	9956	0.08
37	1	F	9500	0.1
37	2	H	9500	0.1
38	1	F	10151	0.1
38	2	I	10151	0.1
39	1	F	10199	0.09
39	2	J	10199	0.09
40	1	G	10332	0.09
40	2	H	10332	0.09
41	1	G	11260	0.11
41	2	I	11260	0.11
42	1	G	11296	0.09
42	2	J	11296	0.09
43	1	H	10595	0.1
43	2	I	10595	0.1
44	1	H	10312	0.1
44	2	J	10312	0.1
45	1	I	11365	0.1
45	2	J	11365	0.1

LS refinement shell

Resolution: 2.35→2.411 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.339	416	-
R_work	0.317	8313	-
obs	-	-	99.1 %

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	0.4158	0.1565	-1.0107	7.1048	-5.2374	5.8524	0.0245	0.0461	-0.0415	0.0793	0.3336	0.5856	-0.0096	-0.2503	-0.3582	0.3852	0.0156	-0.0356	0.3988	0.0425	0.2714	30.1829	-82.6081	66.0987
2	0.9637	0.2152	-0.2821	2.8301	-0.0819	3.6936	0.0023	-0.1059	-0.1009	0.5712	-0.0095	-0.0162	-0.1536	0.0192	0.0073	0.5203	0.0709	-0.0236	0.3943	0.1086	0.0922	36.8981	-81.6002	82.7921
3	5.6147	4.9612	2.0501	12.3296	0.2711	5.3782	-0.025	-0.3595	-0.088	0.2846	-0.2979	0.3987	0.145	-0.3234	0.3229	0.5143	0.0808	0.2114	0.4691	0.0161	0.1353	25.7709	-73.3912	92.4701
4	12.543	0.3491	-3.0279	13.3486	1.1325	8.2241	-0.041	-0.0263	-1.3061	-0.2496	0.3577	0.858	1.0441	-0.8195	-0.3166	0.3673	-0.0983	-0.0424	0.3517	0.0437	0.3958	-14.1055	-78.5395	126.2053
5	2.066	0.1639	-0.607	3.4102	-0.1675	0.9531	-0.1383	0.0903	-0.3457	-0.351	0.1215	-0.224	0.1982	-0.0526	0.0168	0.3321	-0.0248	0.014	0.4259	-0.0103	0.0857	3.8318	-70.9371	120.9879
6	3.8112	0.2863	-0.8633	5.5747	-0.3703	2.5166	-0.1737	0.611	-0.1871	-0.6198	0.0117	-0.4341	0.3218	-0.1214	0.162	0.409	-0.0453	0.2054	0.3935	-0.097	0.1214	13.4519	-76.1976	107.3742
7	0.2066	-0.4496	0.5907	6.4002	-4.2706	4.7783	0.1346	-0.0417	0.054	0.0002	0.2172	0.6465	0.0835	-0.0928	-0.3518	0.2992	-0.0326	0.0159	0.3847	0.0766	0.2567	29.8171	-6.5964	92.1378
8	0.9528	0.0517	0.4169	2.3644	0.1429	2.3986	0.0105	0.0837	0.1561	-0.449	0.0338	0.0446	0.0412	0.0875	-0.0443	0.4663	-0.0465	0.0032	0.4574	0.12	0.0829	36.5865	-8.8561	76.3667
9	7.306	-6.5693	0.6063	13.3627	-2.993	4.9705	-0.0413	0.3363	-0.0591	-0.2558	-0.0254	0.3512	-0.0723	-0.3115	0.0666	0.4294	-0.0743	-0.1263	0.434	0.0186	0.1306	25.9073	-16.163	65.6276
10	4.1589	2.3048	-1.0146	6.0324	0.334	2.5579	-0.1274	0.7499	-0.5216	-0.4323	0.316	-0.4116	0.1275	-0.2021	-0.1886	0.3616	0.0629	-0.0018	0.4237	0.035	0.1952	39.8439	-99.4283	63.558
11	5.5289	-0.5718	-0.0546	4.7207	-0.762	1.0174	-0.021	-0.1125	-0.6037	0.4963	-0.0941	-0.8115	0.0961	0.0086	0.1151	0.3425	0.0464	-0.1148	0.2703	0.0783	0.3513	47.5236	-105.5412	72.8555
12	3.8754	4.0432	-2.6499	4.6144	-1.5205	7.3021	-0.1699	-0.1429	0.0558	0.0429	0.0253	-0.1203	0.6298	0.5173	0.1446	0.2345	0.1863	-0.0527	0.2844	0.1565	0.9006	61.4042	-112.6056	67.6893
13	1.2069	-2.5485	1.7479	6.1053	-3.0745	3.5243	-0.1412	-0.2005	-0.2014	0.4774	0.2952	0.7278	-0.1142	-0.2247	-0.1541	0.2221	-0.0111	0.073	0.4824	0.0352	0.2329	17.691	-53.3683	48.181
14	1.1493	-0.0575	0.8282	2.11	-0.4334	3.0204	-0.0708	-0.1062	0.0646	0.4232	-0.0181	0.0082	-0.187	0.0295	0.0889	0.3176	0.0315	-0.032	0.4556	0.0197	0.0101	30.8662	-48.5832	55.9662
15	3.6515	2.7083	-1.693	14.7774	-5.6136	6.8631	0.0362	-0.2794	-0.0396	0.7922	-0.0548	-0.0296	-0.3517	-0.0222	0.0186	0.3927	0.0375	-0.0201	0.4235	-0.0281	0.0967	28.9116	-42.521	71.0037
16	10.1829	0.05	-0.708	1.5107	-0.7089	5.1145	-0.125	1.2364	0.9429	-0.7879	-0.0946	0.309	0.223	-0.4222	0.2196	0.6983	0.0527	0.0404	0.674	0.0034	0.3734	22.6474	-115.443	89.8864
17	5.1515	-0.7399	-1.7873	3.2102	0.2807	1.063	0.2057	0.0984	0.0206	0.253	-0.2594	0.1224	-0.2444	0.026	0.0537	0.5258	-0.0144	0.1144	0.2972	-0.0625	0.1172	21.4351	-115.941	109.3363
18	1.1218	-1.6919	-0.8874	9.4088	-2.6505	3.1569	0.0437	0.0603	-0.0698	0.094	0.1367	0.8782	0.0111	-0.307	-0.1804	0.3482	-0.0126	0.2156	0.2564	-0.1472	0.4559	7.2155	-109.6929	113.5853
19	14.9693	-1.7387	0.7773	7.8911	3.6084	1.8209	-0.2213	-0.3528	1.435	-0.0698	-0.0269	0.2358	-0.0827	-0.0606	0.2482	0.8578	0.2365	0.1088	0.623	0.0467	0.625	27.1689	20.3598	95.3833
20	2.8821	-0.7666	-0.16	3.5429	-0.1768	1.4005	0.0895	-0.1192	0.2468	0.2602	0.0057	-0.0388	-0.2456	-0.0073	-0.0952	0.3941	-0.0602	-0.0057	0.3412	0.0502	0.19	39.5073	9.9645	91.9495
21	4.4938	-0.2424	0.5234	2.837	-0.4486	1.2196	-0.0239	0.0104	0.7792	-0.0126	-0.0683	-0.5895	-0.2486	0.2199	0.0922	0.2845	-0.1009	0.0356	0.2992	0.0157	0.3873	55.8595	18.4987	88.7383
22	3.8385	-3.5889	2.6055	7.1563	-2.2666	1.8744	-0.0638	-0.4217	-0.1261	0.5986	0.2096	0.2199	-0.0967	-0.2917	-0.1459	0.4432	0.0091	0.0986	0.2693	0.0925	0.2582	54.1508	23.9313	151.5661
23	3.7957	-0.0286	1.6705	3.3236	0.1406	2.0321	0.2639	0.3327	0.01	-0.6034	-0.3652	-0.0311	0.0983	0.1512	0.1013	0.5063	0.1076	0.0893	0.3453	0.1376	0.1188	51.0393	23.4547	133.556
24	2.6912	-0.8301	1.4484	3.7996	-1.9639	4.0498	0.1008	-0.1187	0.0639	0.1401	0.1182	0.7335	-0.1184	-0.6024	-0.219	0.3247	0.0977	-0.0806	0.3282	-0.0122	0.3884	35.428	19.7349	133.152
25	1.3808	1.8388	-1.8659	4.9514	-2.0486	2.8165	-0.0952	0.1296	0.1077	-0.3149	0.1955	0.5438	0.1017	-0.117	-0.1003	0.1722	-0.0054	-0.0827	0.4404	0.0468	0.165	17.6965	-37.2066	110.9343
26	1.4295	0.0708	-1.2632	1.9355	-0.4199	3.2423	-0.0754	0.1073	-0.0262	-0.362	0.0206	-0.0428	0.2325	0.0262	0.0548	0.2845	-0.0344	-0.0085	0.4108	0.0331	0.0361	30.9003	-41.2746	103.9567
27	5.2679	-2.017	0.4495	12.3779	-3.6689	4.6364	0.1358	0.2781	-0.0487	-0.4562	-0.1929	0.3811	0.285	0.0595	0.0572	0.4219	-0.0513	-0.0237	0.4488	-0.0523	0.0574	26.8013	-47.244	88.5316
28	4.8588	-0.8095	-0.647	6.1272	-0.3933	8.1457	0.0171	-0.0017	0.4395	0.3973	0.1692	0.9275	-0.5676	-0.5465	-0.1862	0.1795	0.0777	0.0753	0.3978	0.0224	0.374	13.3749	-15.9747	118.8594
29	1.7529	0.1698	0.7917	3.0391	-0.0887	1.3252	-0.1232	-0.0505	0.2519	0.3874	0.0555	-0.2219	-0.1875	-0.0492	0.0677	0.3133	0.0151	-0.037	0.4578	0.0106	0.0611	34.2889	-19.4683	119.5178
30	4.0645	-1.4259	-1.283	11.9908	-1.3017	3.1555	0.0978	-0.4911	0.2195	0.5671	-0.1425	0.0079	-0.1959	0.1159	0.0447	0.3765	-0.0257	-0.1719	0.379	-0.0726	0.1384	40.3913	-12.6839	134.0454

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	8 - 50
2	X-RAY DIFFRACTION	2	A	51 - 184
3	X-RAY DIFFRACTION	3	A	185 - 220
4	X-RAY DIFFRACTION	4	B	8 - 19
5	X-RAY DIFFRACTION	5	B	20 - 171
6	X-RAY DIFFRACTION	6	B	172 - 220
7	X-RAY DIFFRACTION	7	C	8 - 52
8	X-RAY DIFFRACTION	8	C	53 - 188
9	X-RAY DIFFRACTION	9	C	189 - 223
10	X-RAY DIFFRACTION	10	D	8 - 58
11	X-RAY DIFFRACTION	11	D	59 - 188
12	X-RAY DIFFRACTION	12	D	189 - 222
13	X-RAY DIFFRACTION	13	E	9 - 55
14	X-RAY DIFFRACTION	14	E	56 - 188
15	X-RAY DIFFRACTION	15	E	189 - 221
16	X-RAY DIFFRACTION	16	F	9 - 38
17	X-RAY DIFFRACTION	17	F	39 - 166
18	X-RAY DIFFRACTION	18	F	167 - 219
19	X-RAY DIFFRACTION	19	G	8 - 19
20	X-RAY DIFFRACTION	20	G	20 - 102
21	X-RAY DIFFRACTION	21	G	103 - 222
22	X-RAY DIFFRACTION	22	H	9 - 48
23	X-RAY DIFFRACTION	23	H	49 - 162
24	X-RAY DIFFRACTION	24	H	163 - 223
25	X-RAY DIFFRACTION	25	I	8 - 56
26	X-RAY DIFFRACTION	26	I	57 - 183
27	X-RAY DIFFRACTION	27	I	184 - 220
28	X-RAY DIFFRACTION	28	J	8 - 34
29	X-RAY DIFFRACTION	29	J	35 - 176
30	X-RAY DIFFRACTION	30	J	177 - 219

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