PDB-4gzv: Crystal structure of a lipocalin family protein (BACOVA_00364) fr...

ID or keywords:

Entry

Database: PDB / ID: 4gzv

Title

Crystal structure of a lipocalin family protein (BACOVA_00364) from Bacteroides ovatus ATCC 8483 at 1.95 A resolution

Components

hypothetical protein

Keywords

STRUCTURAL GENOMICS / UNKNOWN FUNCTION / An eight-stranded beta barrel / lipocalin family / Joint Center for Structural Genomics / JCSG / Protein Structure Initiative / PSI-BIOLOGY

Function / homology

Domain of unknown function DUF4488 / Domain of unknown function (DUF4488) / Uncharacterised protein PF14869 family, DUF4488 / Lipocalin / Beta Barrel / Mainly Beta / ACETATE ION / Unknown ligand / DUF4488 domain-containing protein

Function and homology information

Biological species

Bacteroides ovatus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 1.95 Å

Authors

Joint Center for Structural Genomics (JCSG)

Citation

Journal: To be published
Title: Crystal structure of a hypothetical protein (BACOVA_00364) from Bacteroides ovatus ATCC 8483 at 1.95 A resolution
Authors: Joint Center for Structural Genomics (JCSG)

History

Deposition	Sep 6, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 7, 2012	Provider: repository / Type: Initial release
Revision 1.1	Nov 14, 2012	Group: Non-polymer description
Revision 1.2	Feb 13, 2013	Group: Other
Revision 1.3	Dec 24, 2014	Group: Structure summary
Revision 1.4	Nov 15, 2017	Group: Refinement description / Category: software / Item: _software.classification / _software.name
Revision 1.5	Jan 24, 2018	Group: Database references / Category: citation_author / Item: _citation_author.name
Revision 1.6	Feb 1, 2023	Group: Database references / Derived calculations Category: database_2 / pdbx_struct_conn_angle ...database_2 / pdbx_struct_conn_angle / struct_conn / 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 / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_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 1.7	Nov 6, 2024	Group: Data collection / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim Item: _pdbx_entry_details.has_protein_modification / _struct_ncs_dom_lim.beg_auth_comp_id ..._pdbx_entry_details.has_protein_modification / _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

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Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gz/4gzv ftp://data.pdbj.org/pub/pdb/validation_reports/gz/4gzv	HTTPS FTP

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Related structure data

Similar structure data	6ak3-d 4i95-1 3bsq-d 4lkt-d 3p01-d 3tb6-d 3l9w-d 4iab-3 2od2-2 4iab-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) Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: JCSG-416986

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#137 - May 2011 Cytochrome bc1 similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1)

Deposited unit

A: hypothetical protein

B: hypothetical protein

C: hypothetical protein

D: hypothetical protein

E: hypothetical protein

F: hypothetical protein

G: hypothetical protein

H: hypothetical protein

hetero molecules

133 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: hypothetical protein

B: hypothetical protein

C: hypothetical protein

D: hypothetical protein

hetero molecules

defined by author&software
66.4 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: hypothetical protein

F: hypothetical protein

G: hypothetical protein

H: hypothetical protein

hetero molecules

defined by author&software
66.4 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	44.781, 66.323, 109.737
Angle α, β, γ (deg.)	88.23, 82.26, 74.75
Int Tables number	1
Space group name H-M	P1

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	ALA	ALA	VAL	VAL	A	A	31 - 162	10 - 141
2	1	ALA	ALA	VAL	VAL	B	B	31 - 162	10 - 141
1	2	PHE	PHE	VAL	VAL	A	A	28 - 162	7 - 141
2	2	PHE	PHE	VAL	VAL	C	C	28 - 162	7 - 141
1	3	ALA	ALA	VAL	VAL	A	A	31 - 162	10 - 141
2	3	ALA	ALA	VAL	VAL	D	D	31 - 162	10 - 141
1	4	LYS	LYS	VAL	VAL	A	A	25 - 162	4 - 141
2	4	LYS	LYS	VAL	VAL	E	E	25 - 162	4 - 141
1	5	PHE	PHE	VAL	VAL	A	A	28 - 162	7 - 141
2	5	PHE	PHE	VAL	VAL	F	F	28 - 162	7 - 141
1	6	PHE	PHE	VAL	VAL	A	A	28 - 162	7 - 141
2	6	PHE	PHE	VAL	VAL	G	G	28 - 162	7 - 141
1	7	PHE	PHE	ARG	ARG	A	A	28 - 163	7 - 142
2	7	PHE	PHE	ARG	ARG	H	H	28 - 163	7 - 142
1	8	ALA	ALA	VAL	VAL	B	B	31 - 162	10 - 141
2	8	ALA	ALA	VAL	VAL	C	C	31 - 162	10 - 141
1	9	ALA	ALA	ARG	ARG	B	B	31 - 163	10 - 142
2	9	ALA	ALA	ARG	ARG	D	D	31 - 163	10 - 142
1	10	ALA	ALA	VAL	VAL	B	B	31 - 162	10 - 141
2	10	ALA	ALA	VAL	VAL	E	E	31 - 162	10 - 141
1	11	ALA	ALA	VAL	VAL	B	B	31 - 162	10 - 141
2	11	ALA	ALA	VAL	VAL	F	F	31 - 162	10 - 141
1	12	ALA	ALA	VAL	VAL	B	B	31 - 162	10 - 141
2	12	ALA	ALA	VAL	VAL	G	G	31 - 162	10 - 141
1	13	ALA	ALA	ARG	ARG	B	B	31 - 163	10 - 142
2	13	ALA	ALA	ARG	ARG	H	H	31 - 163	10 - 142
1	14	ALA	ALA	VAL	VAL	C	C	31 - 162	10 - 141
2	14	ALA	ALA	VAL	VAL	D	D	31 - 162	10 - 141
1	15	PHE	PHE	VAL	VAL	C	C	28 - 162	7 - 141
2	15	PHE	PHE	VAL	VAL	E	E	28 - 162	7 - 141
1	16	PHE	PHE	ARG	ARG	C	C	28 - 163	7 - 142
2	16	PHE	PHE	ARG	ARG	F	F	28 - 163	7 - 142
1	17	PHE	PHE	ARG	ARG	C	C	28 - 163	7 - 142
2	17	PHE	PHE	ARG	ARG	G	G	28 - 163	7 - 142
1	18	PHE	PHE	ARG	ARG	C	C	28 - 163	7 - 142
2	18	PHE	PHE	ARG	ARG	H	H	28 - 163	7 - 142
1	19	ALA	ALA	VAL	VAL	D	D	31 - 162	10 - 141
2	19	ALA	ALA	VAL	VAL	E	E	31 - 162	10 - 141
1	20	ALA	ALA	VAL	VAL	D	D	31 - 162	10 - 141
2	20	ALA	ALA	VAL	VAL	F	F	31 - 162	10 - 141
1	21	ALA	ALA	VAL	VAL	D	D	31 - 162	10 - 141
2	21	ALA	ALA	VAL	VAL	G	G	31 - 162	10 - 141
1	22	ALA	ALA	ARG	ARG	D	D	31 - 163	10 - 142
2	22	ALA	ALA	ARG	ARG	H	H	31 - 163	10 - 142
1	23	PHE	PHE	VAL	VAL	E	E	28 - 162	7 - 141
2	23	PHE	PHE	VAL	VAL	F	F	28 - 162	7 - 141
1	24	PHE	PHE	VAL	VAL	E	E	28 - 162	7 - 141
2	24	PHE	PHE	VAL	VAL	G	G	28 - 162	7 - 141
1	25	PHE	PHE	ARG	ARG	E	E	28 - 163	7 - 142
2	25	PHE	PHE	ARG	ARG	H	H	28 - 163	7 - 142
1	26	PHE	PHE	ARG	ARG	F	F	28 - 163	7 - 142
2	26	PHE	PHE	ARG	ARG	G	G	28 - 163	7 - 142
1	27	PHE	PHE	ARG	ARG	F	F	28 - 163	7 - 142
2	27	PHE	PHE	ARG	ARG	H	H	28 - 163	7 - 142
1	28	PHE	PHE	ARG	ARG	G	G	28 - 163	7 - 142
2	28	PHE	PHE	ARG	ARG	H	H	28 - 163	7 - 142

NCS ensembles :

Details

CRYSTAL PACKING ANALYSIS SUGGESTS THE ASSIGNMENT OF A TETRAMER AS THE SIGNIFICANT OLIGOMERIZATION STATE.

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	hypothetical protein Mass: 16537.361 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacteroides ovatus (bacteria) / Strain: ATCC 8483 / Gene: BACOVA_00364, ZP_02063416.1 / Plasmid: SpeedET / Production host: Escherichia Coli (E. coli) / Strain (production host): PB1 / References: UniProt: A7LRD6

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Non-polymers , 5 types, 566 molecules

#2: Chemical	ChemComp-UNL / UNKNOWN LIGAND Num. of mol.: 5 / Source method: obtained synthetically
#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 555 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has protein modification	Y
Sequence details	THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH ...THIS CONSTRUCT WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY RESIDUES 23-163 OF THE TARGET SEQUENCE.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.36 Å³/Da / Density % sol: 47.77 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.085M tris hydrochloride pH 8.5, 15% glycerol, 25.5% polyethylene glycol 4000, 0.17M sodium acetate, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

SSRL

/ Beamline: BL9-2 / Wavelength: 0.91162,0.9792,0.97905

Detector

Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: May 3, 2012 / Details: double crystal monochromator

Radiation

Monochromator: double crystal / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.91162	1
2	0.9792	1
3	0.97905	1

Reflection

Resolution: 1.95→29.85 Å / Num. all: 86141 / Num. obs: 86141 / % possible obs: 97.8 % / Redundancy: 2.9 % / R_pim(I) all: 0.049 / R_rim(I) all: 0.087 / R_sym value: 0.071 / Net I/av σ(I): 7.132 / Net I/σ(I): 10.5 / Num. measured all: 250141

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) all	R_merge(I) obs	Mean I/σ(I) obs	Num. measured all	Num. unique all	R_pim(I) all	R_rim(I) all	R_sym value	Net I/σ(I) obs	% possible all
1.95-2	2	0.628	0.445	1.6	12617	6296	0.442	0.628	0.445	1.8	96.7
2-2.06	3	0.549	0.447	1.7	18159	6130	0.315	0.549	0.447	2.4	97.1
2.06-2.12	3	0.43	0.349	2.1	17836	6027	0.247	0.43	0.349	3	97.1
2.12-2.18	3	0.356	0.289	2.6	17365	5840	0.204	0.356	0.289	3.6	97.1
2.18-2.25	3	0.29	0.235	2.2	16832	5670	0.166	0.29	0.235	4.3	97.5
2.25-2.33	3	0.249	0.203	3.7	16305	5468	0.142	0.249	0.203	5	97.4
2.33-2.42	3	0.207	0.169	4.4	15670	5265	0.119	0.207	0.169	5.7	97.6
2.42-2.52	3	0.188	0.153	4.9	15280	5120	0.107	0.188	0.153	6.2	97.7
2.52-2.63	3	0.156	0.127	5.8	14689	4926	0.089	0.156	0.127	7.3	97.9
2.63-2.76	3	0.121	0.099	7.1	14042	4696	0.069	0.121	0.099	9.2	98
2.76-2.91	3	0.105	0.086	8.1	13261	4452	0.06	0.105	0.086	10.6	98.3
2.91-3.08	3	0.085	0.069	9.9	12618	4235	0.048	0.085	0.069	13.2	98.4
3.08-3.3	3	0.071	0.058	10.8	11908	3993	0.039	0.071	0.058	16.8	98.5
3.3-3.56	3	0.059	0.049	12.2	11068	3723	0.033	0.059	0.049	21.2	98.8
3.56-3.9	3	0.055	0.045	12.9	10207	3420	0.031	0.055	0.045	24.8	98.8
3.9-4.36	3	0.05	0.041	13.6	9263	3109	0.028	0.05	0.041	28	98.9
4.36-5.03	3	0.051	0.042	13.2	8112	2731	0.029	0.051	0.042	29.5	99.1
5.03-6.17	3	0.058	0.047	12	6818	2299	0.033	0.058	0.047	27.7	99.2
6.17-8.72	3	0.062	0.051	11.6	5342	1799	0.035	0.062	0.051	28.5	99.2
8.72-29.849	2.9	0.052	0.042	13.5	2749	942	0.03	0.052	0.042	33.7	96.1

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Phasing

Phasing	Method: MAD

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Processing

Software

Name	Version	Classification
MolProbity	3beta29	model building
PDB_EXTRACT	3.1	data extraction
SHELX		phasing
SHARP		phasing
SCALA	3.3.20	data scaling
REFMAC	5.6.0117	refinement
MOSFLM		data reduction
SHELXD		phasing

Refinement

Method to determine structure:

MAD / Resolution: 1.95→29.85 Å / Cor.coef. F_o:F_c: 0.961 / Cor.coef. F_o:F_c free: 0.946 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 8.21 / SU ML: 0.118 / Cross valid method: THROUGHOUT / ESU R: 0.174 / ESU R Free: 0.149
Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES
Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. 3. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS. 4. WATERS WERE ...

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22034	4305	5 %	RANDOM
R_work	0.18883	-	-	-
obs	0.19043	81725	97.73 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 40.677 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.06 Å²	0.9 Å²	0.29 Å²
2-	-	-1.66 Å²	0.04 Å²
3-	-	-	0.05 Å²

Refinement step

Cycle: LAST / Resolution: 1.95→29.85 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8691	0	74	555	9320

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.02	9073
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	5985
X-RAY DIFFRACTION	r_angle_refined_deg	1.804	1.963	12372
X-RAY DIFFRACTION	r_angle_other_deg	1.755	3	14691
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.215	5	1103
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	25.362	25.255	432
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	10.73	15	1483
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.339	15	24
X-RAY DIFFRACTION	r_chiral_restr	0.108	0.2	1364
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	10049
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	1799
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scangle_it
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	4504	0.13
1	2	B	4504	0.13
2	1	A	4645	0.11
2	2	C	4645	0.11
3	1	A	4559	0.12
3	2	D	4559	0.12
4	1	A	4725	0.12
4	2	E	4725	0.12
5	1	A	4319	0.13
5	2	F	4319	0.13
6	1	A	4686	0.12
6	2	G	4686	0.12
7	1	A	4368	0.11
7	2	H	4368	0.11
8	1	B	4444	0.11
8	2	C	4444	0.11
9	1	B	4645	0.12
9	2	D	4645	0.12
10	1	B	4489	0.12
10	2	E	4489	0.12
11	1	B	4158	0.14
11	2	F	4158	0.14
12	1	B	4523	0.11
12	2	G	4523	0.11
13	1	B	4195	0.12
13	2	H	4195	0.12
14	1	C	4453	0.1
14	2	D	4453	0.1
15	1	C	4511	0.1
15	2	E	4511	0.1
16	1	C	4254	0.12
16	2	F	4254	0.12
17	1	C	4720	0.07
17	2	G	4720	0.07
18	1	C	4424	0.08
18	2	H	4424	0.08
19	1	D	4487	0.11
19	2	E	4487	0.11
20	1	D	4283	0.11
20	2	F	4283	0.11
21	1	D	4576	0.11
21	2	G	4576	0.11
22	1	D	4303	0.09
22	2	H	4303	0.09
23	1	E	4374	0.11
23	2	F	4374	0.11
24	1	E	4673	0.1
24	2	G	4673	0.1
25	1	E	4352	0.09
25	2	H	4352	0.09
26	1	F	4356	0.13
26	2	G	4356	0.13
27	1	F	4183	0.1
27	2	H	4183	0.1
28	1	G	4470	0.08
28	2	H	4470	0.08

LS refinement shell

Resolution: 1.95→2 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.306	316	-
R_work	0.278	5872	-
obs	-	-	95.97 %

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	0.0509	-0.1549	-0.096	1.3526	0.7961	0.6695	0.0583	0.0056	0.0068	-0.0564	-0.1222	0.2327	-0.0329	0.0601	0.0639	0.134	-0.0071	-0.0233	0.1241	-0.0492	0.1897	7.609	37.079	-19.454
2	0.5615	0.2004	0.2402	0.657	0.1505	0.985	-0.0108	-0.0387	-0.0421	-0.0848	-0.0509	0.0666	0.0191	-0.0106	0.0617	0.027	-0.0032	-0.0066	0.1847	-0.0247	0.1953	8.706	4.098	-12.345
3	0.453	0.8047	-0.5884	1.7758	-1.5662	1.5483	0.3374	0.0072	0.1305	0.3847	-0.1398	0.2508	-0.12	0.2271	-0.1976	0.3867	0.0668	0.1165	0.1543	-0.088	0.1174	10.699	39.034	4.063
4	0.7384	-0.2694	-0.4773	0.5503	-0.2328	1.009	-0.047	-0.2775	-0.0194	-0.0215	-0.0261	0.02	-0.0194	0.1821	0.0731	0.0377	0.0176	-0.0102	0.307	0.0093	0.1548	18.891	6.609	8.24
5	0.0321	0.0376	-0.1834	0.2589	-0.7753	2.5909	0.062	-0.02	0.0124	-0.1142	-0.0592	0.0132	0.1241	0.1508	-0.0027	0.2682	0.0185	0.0135	0.1285	-0.0319	0.0621	14.34	48.296	34.583
6	0.1958	0.1289	-0.7968	0.4791	-0.7097	3.3451	-0.0338	0.0026	-0.0052	0.1038	-0.0553	-0.1009	0.0325	0.0154	0.0891	0.1986	-0.0015	-0.0581	0.1449	-0.0238	0.0982	7.436	78.081	65.588
7	0.3125	0.2428	0.3736	0.363	-0.2986	2.5303	0.0821	0.0036	0.0258	0.0529	-0.0506	0.0623	0.1052	0.1759	-0.0315	0.199	0.032	-0.0134	0.1492	-0.0011	0.0855	15.677	46.133	58.729
8	0.0496	0.0409	-0.3326	1.5601	-0.0866	2.4833	-0.0288	-0.0169	-0.0068	-0.197	-0.0517	-0.1158	-0.0667	0.1437	0.0805	0.2294	-0.0699	-0.0344	0.1256	0.0281	0.1146	14.781	82.958	42.519
9	1.8797	1.0142	-3.0886	2.0527	-1.2674	5.2048	-0.2366	0.0822	-0.0622	-0.4648	0.1389	-0.0744	0.3355	-0.1789	0.0977	0.1907	-0.1208	-0.0207	0.2025	-0.0122	0.0552	7.669	77.021	45.42

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	25 - 163
2	X-RAY DIFFRACTION	2	B	31 - 163
3	X-RAY DIFFRACTION	3	C	28 - 163
4	X-RAY DIFFRACTION	4	D	31 - 163
5	X-RAY DIFFRACTION	5	E	23 - 163
6	X-RAY DIFFRACTION	6	F	28 - 163
7	X-RAY DIFFRACTION	7	G	28 - 163
8	X-RAY DIFFRACTION	8	H	28 - 133
9	X-RAY DIFFRACTION	9	H	140 - 163

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