6N3K

Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-20
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.48
Spacegroup name	P 2 21 21
Unit cell lengths	50.073, 77.276, 87.103
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.941 - 2.200
R-factor	0.1843
Rwork	0.181
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uro
RMSD bond length	0.007
RMSD bond angle	0.882
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.640	38.640	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.190	0.069	1.040
Number of reflections	17796	298	1519
<I/σ(I)>	11.8
Completeness [%]	100.0	97.7	100
Redundancy	12.5	7.7	12
CC(1/2)	0.997	0.998	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.52	300	50 mM 3-morpholinopropane-1-sulfonic acid (MOPS) pH 6.5, 40 mM potassium bromide and 44.6% PEG 4000