PDB-2gcu: X-Ray Structure of Gene Product from Arabidopsis Thaliana At1g53580

ID or keywords:

Entry

Database: PDB / ID: 2gcu

Title

X-Ray Structure of Gene Product from Arabidopsis Thaliana At1g53580

Components

Putative hydroxyacylglutathione hydrolase 3

Keywords

HYDROLASE / ETHYLMALONIC ENCEPHALOPATHY / ETHE1 / STRUCTURAL GENOMICS / PROTEIN STRUCTURE INITIATIVE / PSI / CENTER FOR EUKARYOTIC STRUCTURAL GENOMICS / CESG

Function / homology

Function and homology information

endosperm development / persulfide dioxygenase / sulfur dioxygenase activity / seed development / embryo development ending in seed dormancy / hydrolase activity, acting on ester bonds / glutathione metabolic process / mitochondrion / metal ion binding / nucleus
Similarity search - Function

Biological species

Arabidopsis thaliana (thale cress)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 1.477 Å

Authors

McCoy, J.G. / Wesenberg, G.E. / Phillips Jr., G.N. / Bitto, E. / Bingman, C.A. / Center for Eukaryotic Structural Genomics (CESG)

Citation

Journal: ACTA CRYSTALLOGR.,SECT.D / Year: 2006
Title: Structure of an ETHE1-like protein from Arabidopsis thaliana.
Authors: McCoy, J.G. / Bingman, C.A. / Bitto, E. / Holdorf, M.M. / Makaroff, C.A. / Phillips, G.N.

History

Deposition	Mar 14, 2006	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 18, 2006	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Version format compliance
Revision 1.3	Nov 12, 2014	Group: Non-polymer description
Revision 1.4	Oct 18, 2017	Group: Refinement description / Category: software
Revision 1.5	Oct 30, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / struct_conn_type / 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_asym_id / _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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_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.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _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_asym_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_conn.ptnr2_label_seq_id / _struct_conn_type.id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2gcu.cif.gz	227.8 KB	Display	PDBx/mmCIF format
PDB format	pdb2gcu.ent.gz	177.9 KB	Display	PDB format
PDBx/mmJSON format	2gcu.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	2gcu_validation.pdf.gz	476.2 KB	Display	wwPDB validaton report
Full document	2gcu_full_validation.pdf.gz	481.2 KB	Display
Data in XML	2gcu_validation.xml.gz	54.3 KB	Display
Data in CIF	2gcu_validation.cif.gz	76.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gc/2gcu ftp://data.pdbj.org/pub/pdb/validation_reports/gc/2gcu	HTTPS FTP

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Related structure data

Similar structure data	287 4chl-d 2wdp-2 1m2w-2 4up2-3 2c8n-1 5pzk-1 4aex-2 5twn-2 2hsw-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetDB: GO.4980

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#187 - Jul 2015 New Delhi Metallo-β-Lactamase similarity (3) #111 - Mar 2009 Hydrogenase similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #244 - Apr 2020 Photosynthetic Supercomplexes similarity (1) #105 - Sep 2008 Ribonuclease A similarity (2) #147 - Mar 2012 Rhodopsin similarity (1) #61 - Jan 2005 Phenylalanine Hydroxylase similarity (1)

Deposited unit

A: Putative hydroxyacylglutathione hydrolase 3

B: Putative hydroxyacylglutathione hydrolase 3

C: Putative hydroxyacylglutathione hydrolase 3

D: Putative hydroxyacylglutathione hydrolase 3

hetero molecules

109 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Putative hydroxyacylglutathione hydrolase 3

B: Putative hydroxyacylglutathione hydrolase 3

hetero molecules

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

2

C: Putative hydroxyacylglutathione hydrolase 3

D: Putative hydroxyacylglutathione hydrolase 3

hetero molecules

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

Unit cell

Length a, b, c (Å)	66.607, 64.469, 127.877
Angle α, β, γ (deg.)	90.00, 97.83, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Details

The biological unit is a dimer. There are 2 biological units in the asymmetric unit (chains A & B and chains C & D).

#1: Protein	Putative hydroxyacylglutathione hydrolase 3 / Glyoxalase II / Glx II Mass: 26949.646 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Arabidopsis thaliana (thale cress) / Gene: At1g53580 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21 (bacteria) / Strain (production host): BL21 References: UniProt: Q9C8L4, hydroxyacylglutathione hydrolase
#2: Chemical	ChemComp-FE2 / FE (II) ION Mass: 55.845 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe
#3: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1037 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

Crystal

ID	Density Matthews (Å³/Da)	Density % sol (%)
1	2.43	49.44
2

Crystal grow

Temperature (K)	Crystal-ID	Method	Details
297	1	vapor diffusion, hanging drop	24% MEPEG 5K, 0.10 M HEPES PH 8.5, 0.050 M MAGNESIUM SULFATE, vapor diffusion, hanging drop, temperature 297K
297	2	vapor diffusion, hanging drop	25% MEPEG 5K, 0.10 M HEPES PH 8.5, 0.050 M MAGNESIUM SULFATE (PHASING CRYSTAL SOAKED 2 DAYS IN ABOVE WELL SOLUTION PLUS 0.002 M THIMEROSAL), vapor diffusion, hanging drop, temperature 297K

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Data collection

Diffraction

ID	Mean temperature (K)	Crystal-ID
1	100	1
2	100	2

Diffraction source

Source	Site	Beamline	ID	Wavelength (Å)
SYNCHROTRON	APS	22-ID	1	1.23984
SYNCHROTRON	APS	23-ID-D	2	0.98244

Detector

Type	ID	Detector	Date	Details
MARMOSAIC 300 mm CCD	1	CCD	Jun 13, 2005	HORIZONTAL SAGITALLY FOCUSING 2ND BENT MONOCHROMATOR CRYSTAL, VERTICAL BENT FOCUSING MIRROR
MARMOSAIC 300 mm CCD	2	CCD	Aug 11, 2005	PAIR OF BIMORPH, RHODIUM COATED KIRKPATRICK-BAEZ MIRRORS

Radiation

ID	Monochromator	Protocol	Monochromatic (M) / Laue (L)	Scattering type	Wavelength-ID
1	CRYOGENICALLY COOLED SI (220) DOUBLE BOUNCE	SINGLE WAVELENGTH	M	x-ray	1
2	INDIRECT LIQUID NITROGEN COOLED DOUBLE CRYSTAL MONOCHROMATOR WITH SI-111 CRYSTALS	SINGLE WAVELENGTH	M	x-ray	1

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	1.23984	1
2	0.98244	1

Reflection

Redundancy: 6.7 % / Av σ(I) over netI: 8.069 / Number: 66747 / R_merge(I) obs: 0.128 / Χ²: 1.012 / D res high: 2.04 Å / D res low: 50 Å / % possible obs: 97

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	% possible obs (%)	ID	R_merge(I) obs	Chi squared	Redundancy
5.03	50	100	1	0.071	0.981	7.5
3.99	5.03	100	1	0.075	1.038	7.7
3.49	3.99	100	1	0.083	1.074	7.7
3.17	3.49	100	1	0.1	1.076	7.7
2.94	3.17	100	1	0.127	1.07	7.7
2.77	2.94	100	1	0.164	1.056	7.7
2.63	2.77	100	1	0.194	1.036	7.7
2.52	2.63	100	1	0.219	1.005	7.6
2.42	2.52	100	1	0.242	0.965	7.3
2.34	2.42	99.9	1	0.287	0.954	6.8
2.26	2.34	99.7	1	0.282	0.956	6.2
2.2	2.26	98.1	1	0.303	1.014	5.6
2.14	2.2	95.4	1	0.333	0.93	4.8
2.09	2.14	88	1	0.355	0.893	4.1
2.04	2.09	73.9	1	0.364	0.954	3.5

Reflection

Resolution: 1.48→50 Å / Num. obs: 170395 / % possible obs: 94.6 % / Redundancy: 5.9 % / R_merge(I) obs: 0.075 / Χ²: 1.048 / Net I/σ(I): 12.429

Reflection shell

Diffraction-ID: 1,2

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique all	Χ²	% possible all
1.48-1.51	2.5	0.435	2.818	8076	1.004	67.7
1.51-1.55	3	0.435		10438	1.026	87.6
1.55-1.59	3.9	0.395		10933	1.053	91.4
1.59-1.64	4.5	0.395		11101	1.056	93
1.64-1.69	5.6	0.384		11319	1.061	94.4
1.69-1.75	6.1	0.329		11440	1.071	95.4
1.75-1.82	6.4	0.262		11443	1.075	96
1.82-1.91	6.6	0.204		11709	1.091	97.6
1.91-2.01	6.6	0.152		11725	1.07	97.8
2.01-2.13	6.7	0.118		11819	1.056	98.9
2.13-2.3	6.7	0.096		11948	1.059	99.3
2.3-2.53	6.9	0.084		11979	1.008	99.7
2.53-2.9	7.1	0.068		12074	1.018	100
2.9-3.65	7.2	0.054		12089	1.053	100
3.65-50	7	0.049		12302	0.988	99.9

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Phasing

Phasing

Method:

SAD

Phasing MAD set

Highest resolution: 1.48 Å / Lowest resolution: 46.12 Å

ID	R cullis acentric	R cullis centric	Power acentric	Power centric	Reflection acentric	Reflection centric
ISO_1	0	0	0	0	164533	5644
ISO_2	0.864	0.837	0.858	0.747	62513	2932
ANO_1	1	0	0	0	157575	0
ANO_2	0.92	0	0.698	0	59777	0

Phasing MAD set shell

ID	Resolution (Å)	R cullis acentric	R cullis centric	Power acentric	Power centric	Reflection acentric	Reflection centric
ISO_1	6.56-46.12	0	0	0	0	1812	282
ISO_1	4.66-6.56	0	0	0	0	3413	285
ISO_1	3.81-4.66	0	0	0	0	4468	272
ISO_1	3.3-3.81	0	0	0	0	5295	270
ISO_1	2.96-3.3	0	0	0	0	6055	291
ISO_1	2.7-2.96	0	0	0	0	6681	287
ISO_1	2.5-2.7	0	0	0	0	7264	288
ISO_1	2.34-2.5	0	0	0	0	7790	292
ISO_1	2.2-2.34	0	0	0	0	8219	276
ISO_1	2.09-2.2	0	0	0	0	8715	271
ISO_1	1.99-2.09	0	0	0	0	9159	288
ISO_1	1.91-1.99	0	0	0	0	9579	267
ISO_1	1.84-1.91	0	0	0	0	9955	299
ISO_1	1.77-1.84	0	0	0	0	10300	283
ISO_1	1.71-1.77	0	0	0	0	10605	289
ISO_1	1.65-1.71	0	0	0	0	10843	303
ISO_1	1.61-1.65	0	0	0	0	11153	289
ISO_1	1.56-1.61	0	0	0	0	11313	288
ISO_1	1.52-1.56	0	0	0	0	11352	284
ISO_1	1.48-1.52	0	0	0	0	10562	240
ANO_1	6.56-46.12	1	0	0	0	1809	0
ANO_1	4.66-6.56	1	0	0	0	3411	0
ANO_1	3.81-4.66	1	0	0	0	4468	0
ANO_1	3.3-3.81	1	0	0	0	5294	0
ANO_1	2.96-3.3	1	0	0	0	6055	0
ANO_1	2.7-2.96	1	0	0	0	6680	0
ANO_1	2.5-2.7	1	0	0	0	7254	0
ANO_1	2.34-2.5	1	0	0	0	7773	0
ANO_1	2.2-2.34	1	0	0	0	8192	0
ANO_1	2.09-2.2	1	0	0	0	8680	0
ANO_1	1.99-2.09	1	0	0	0	9109	0
ANO_1	1.91-1.99	1	0	0	0	9527	0
ANO_1	1.84-1.91	1	0	0	0	9869	0
ANO_1	1.77-1.84	1	0	0	0	10148	0
ANO_1	1.71-1.77	1	0	0	0	10404	0
ANO_1	1.65-1.71	1	0	0	0	10555	0
ANO_1	1.61-1.65	1	0	0	0	10657	0
ANO_1	1.56-1.61	1	0	0	0	10457	0
ANO_1	1.52-1.56	1	0	0	0	9653	0
ANO_1	1.48-1.52	1	0	0	0	7580	0
ISO_2	6.56-46.12	0.533	0.591	2.268	1.693	1811	282
ISO_2	4.66-6.56	0.693	0.741	1.478	1.082	3413	285
ISO_2	3.81-4.66	0.826	0.84	0.896	0.708	4468	272
ISO_2	3.3-3.81	0.865	0.902	0.779	0.548	5295	270
ISO_2	2.96-3.3	0.887	0.842	0.76	0.578	6055	291
ISO_2	2.7-2.96	0.899	0.888	0.786	0.57	6681	287
ISO_2	2.5-2.7	0.911	0.87	0.746	0.547	7264	288
ISO_2	2.34-2.5	0.94	0.916	0.702	0.606	7787	292
ISO_2	2.2-2.34	0.956	0.925	0.637	0.501	8152	276
ISO_2	2.09-2.2	0.946	0.958	0.601	0.488	8090	267
ISO_2	1.99-2.09	0.944	0.985	0.564	0.501	3497	122
ISO_2	1.91-1.99	0	0	0	0	0	0
ISO_2	1.84-1.91	0	0	0	0	0	0
ISO_2	1.77-1.84	0	0	0	0	0	0
ISO_2	1.71-1.77	0	0	0	0	0	0
ISO_2	1.65-1.71	0	0	0	0	0	0
ISO_2	1.61-1.65	0	0	0	0	0	0
ISO_2	1.56-1.61	0	0	0	0	0	0
ISO_2	1.52-1.56	0	0	0	0	0	0
ISO_2	1.48-1.52	0	0	0	0	0	0
ANO_2	6.56-46.12	0.583	0	2.087	0	1811	0
ANO_2	4.66-6.56	0.669	0	1.813	0	3413	0
ANO_2	3.81-4.66	0.756	0	1.375	0	4468	0
ANO_2	3.3-3.81	0.805	0	1.142	0	5295	0
ANO_2	2.96-3.3	0.867	0	0.925	0	6055	0
ANO_2	2.7-2.96	0.908	0	0.738	0	6681	0
ANO_2	2.5-2.7	0.941	0	0.59	0	7262	0
ANO_2	2.34-2.5	0.968	0	0.465	0	7748	0
ANO_2	2.2-2.34	0.982	0	0.366	0	7866	0
ANO_2	2.09-2.2	0.991	0	0.313	0	6693	0
ANO_2	1.99-2.09	0.994	0	0.287	0	2485	0
ANO_2	1.91-1.99	0	0	0	0	0	0
ANO_2	1.84-1.91	0	0	0	0	0	0
ANO_2	1.77-1.84	0	0	0	0	0	0
ANO_2	1.71-1.77	0	0	0	0	0	0
ANO_2	1.65-1.71	0	0	0	0	0	0
ANO_2	1.61-1.65	0	0	0	0	0	0
ANO_2	1.56-1.61	0	0	0	0	0	0
ANO_2	1.52-1.56	0	0	0	0	0	0
ANO_2	1.48-1.52	0	0	0	0	0	0

Phasing MAD set site

ID	Cartn x (Å)	Cartn y (Å)	Cartn z (Å)	Atom type symbol	B iso	Occupancy
1	-53.554	-43.971	-28.842	HG	20.16	1.17
2	-27.167	-49.863	-21.328	HG	22.21	1.18
3	-74.866	-56.575	-60.859	HG	22.37	1.08
4	-72.311	-19.231	-24.259	HG	20.68	1.09

Phasing dm

Method: Solvent flattening and Histogram matching / Reflection: 166448

Phasing dm shell

Resolution (Å)	Delta phi final	FOM	Reflection
8.13-100	40.9	0.864	1139
5.75-8.13	42.1	0.918	2036
4.69-5.75	44.5	0.942	2610
4.07-4.69	50.2	0.941	3072
3.64-4.07	53.4	0.933	3477
3.32-3.64	56.5	0.927	3818
3.07-3.32	59.6	0.915	4137
2.87-3.07	62	0.903	4476
2.71-2.87	61.5	0.915	4733
2.57-2.71	64	0.907	4967
2.45-2.57	67.3	0.901	5272
2.35-2.45	69.7	0.909	5468
2.26-2.35	70.3	0.908	5720
2.17-2.26	73.6	0.9	5891
2.1-2.17	75.2	0.901	6115
2.03-2.1	81.8	0.9	6296
1.97-2.03	89.7	0.895	6420
1.92-1.97	90.7	0.883	6686
1.87-1.92	91.4	0.879	6828
1.82-1.87	90.5	0.875	6906
1.77-1.82	90.1	0.868	7099
1.73-1.77	89	0.861	7179
1.7-1.73	90.4	0.854	7354
1.66-1.7	90.9	0.849	7440
1.63-1.66	90.1	0.849	7531
1.59-1.63	90.7	0.843	7669
1.56-1.59	90.9	0.824	7725
1.54-1.56	90.8	0.806	7747
1.5-1.54	89.3	0.731	10637

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
SHARP		phasing
DM	5	phasing
REFMAC	5.2.0005	refinement
PDB_EXTRACT	1.701	data extraction
PHENIX	(HYSS)	phasing
ARP/wARP		model building

Refinement

Method to determine structure:

SAD / Resolution: 1.477→46.127 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.957 / WR_factor R_free: 0.219 / WR_factor R_work: 0.19 / SU B: 1.209 / SU ML: 0.047 / Cross valid method: THROUGHOUT / ESU R: 0.07 / ESU R Free: 0.072 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2037	8539	5.012 %	RANDOM
R_work	0.1765	-	-	-
all	0.178	-	-	-
obs	0.17791	170375	94.818 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 19.368 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.001 Å²	0 Å²	0.001 Å²
2-	-	0.002 Å²	0 Å²
3-	-	-	-0.001 Å²

Refinement step

Cycle: LAST / Resolution: 1.477→46.127 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7422	0	65	1037	8524

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	7720
X-RAY DIFFRACTION	r_angle_refined_deg	1.636	1.987	10473
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.186	5	996
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.78	24.984	313
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.706	15	1346
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	8.594	15	28
X-RAY DIFFRACTION	r_chiral_restr	0.118	0.2	1219
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	5706
X-RAY DIFFRACTION	r_nbd_refined	0.202	0.2	3691
X-RAY DIFFRACTION	r_nbtor_refined	0.307	0.2	5410
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.13	0.2	804
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.179	0.2	55
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.155	0.2	40
X-RAY DIFFRACTION	r_mcbond_it	1.14	1.5	4935
X-RAY DIFFRACTION	r_mcangle_it	1.764	2	7887
X-RAY DIFFRACTION	r_scbond_it	2.762	3	3019
X-RAY DIFFRACTION	r_scangle_it	4.22	4.5	2567

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	% reflection obs (%)
1.477-1.516	0.381	493	0.3	9099	0.304	13211	72.606
1.516-1.557	0.3	566	0.266	10758	0.267	12869	87.994
1.557-1.602	0.275	558	0.239	10919	0.241	12522	91.655
1.602-1.651	0.257	582	0.227	10883	0.229	12236	93.699
1.651-1.706	0.255	558	0.213	10594	0.216	11781	94.661
1.706-1.765	0.231	542	0.197	10331	0.199	11388	95.478
1.765-1.832	0.227	523	0.193	10114	0.195	11038	96.367
1.832-1.907	0.207	491	0.187	9884	0.188	10637	97.537
1.907-1.991	0.215	540	0.186	9388	0.188	10135	97.958
1.991-2.088	0.215	519	0.179	9121	0.181	9795	98.418
2.088-2.201	0.201	485	0.181	8742	0.182	9293	99.29
2.201-2.334	0.206	429	0.171	8267	0.173	8752	99.36
2.334-2.495	0.2	420	0.173	7858	0.174	8301	99.723
2.495-2.694	0.204	385	0.176	7313	0.177	7700	99.974
2.694-2.95	0.182	322	0.17	6748	0.17	7070	100
2.95-3.297	0.162	301	0.16	6154	0.16	6455	100
3.297-3.803	0.182	279	0.146	5401	0.148	5680	100
3.803-4.65	0.149	238	0.132	4628	0.133	4866	100
4.65-6.543	0.196	195	0.167	3584	0.169	3779	100
6.543-46.127	0.214	113	0.187	2050	0.189	2178	99.311

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