5MWA

human sEH Phosphatase in complex with 3-4-3,4-dichlorophenyl-5-phenyl-1,3-oxazol-2-yl-benzoic-acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979490
Spacegroup name	P 21 21 21
Unit cell lengths	52.090, 54.110, 75.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.860 - 1.550
R-factor	0.2049
Rwork	0.203
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5alu
RMSD bond angle	1.230
Data reduction software	xia2 (0.4.0.291-ga780859-dials-1.1)
Data scaling software	SCALA
Phasing software	PHENIX ((1.10.1_2155: ???))
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.860	1.605
High resolution limit [Å]	1.550	1.550
Rmerge	0.075	1.120
Number of reflections	31021
<I/σ(I)>	12.39	1.56
Completeness [%]	89.0	97
Redundancy	6.4	6.6
CC(1/2)	0.999	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	Protein solution: 20 mM Tris, 100 mM NaCl, 0,5 mM TCEP, pH7.5 (HCl) with 30mg/mL protein and 2,08% of a 50 mM inhibitor DMSO stock Precipitant solution: 25% PEG3350 - 0,1M bis-tris pH 5.5