6N5G

Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 2

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 PILATUS3 2M
Wavelength(s)	1.48
Spacegroup name	P 2 21 21
Unit cell lengths	50.420, 77.323, 86.703
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.814 - 2.600
R-factor	0.273
Rwork	0.270
R-free	0.34000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uro
RMSD bond length	0.004
RMSD bond angle	0.760
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]	38.660	38.660	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.281	0.120	1.019
Total number of observations	135942
Number of reflections	10961	310	1324
<I/σ(I)>	7.5
Completeness [%]	100.0	98.8	100
Redundancy	12.4	7.9	13.1
CC(1/2)	0.989	0.990	0.952

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