6N5F

Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 3

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 2 21 21
Unit cell lengths	51.005, 77.903, 88.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.150 - 1.930
R-factor	0.1678
Rwork	0.166
R-free	0.19850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uro
RMSD bond length	0.012
RMSD bond angle	1.096
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]	44.150	44.150	1.980
High resolution limit [Å]	1.930	9.050	1.930
Rmerge	0.152	0.051	1.610
Total number of observations	349907
Number of reflections	27141	317	1783
<I/σ(I)>	13.8
Completeness [%]	99.9	99.2	98.4
Redundancy	12.9	10	12.2
CC(1/2)	0.999	0.998	0.792

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