6N5H

Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 5

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	2017-10-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.48
Spacegroup name	P 21 21 21
Unit cell lengths	50.243, 77.916, 85.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.469 - 1.717
R-factor	0.1673
Rwork	0.166
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uro
RMSD bond length	0.007
RMSD bond angle	0.920
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.230	42.230	1.750
High resolution limit [Å]	1.720	9.090	1.720
Rmerge	0.081	0.047	0.713
Total number of observations	227659
Number of reflections	36609	291	1858
<I/σ(I)>	13.7
Completeness [%]	99.7	96.5	96.3
Redundancy	6.2	5.4	5.5
CC(1/2)	0.998	0.997	0.833

Crystallization Conditions

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