6IX2

Structure of the A214C/A250I mutant of an epoxide hydrolase from Aspergillus usamii E001 (AuEH2) at 1.48 Angstroms resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	57.365, 51.922, 133.488
Unit cell angles	90.00, 90.97, 90.00

Refinement procedure

Resolution	43.867 - 1.478
R-factor	0.1603
Rwork	0.159
R-free	0.17830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qo7
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	AMPLE
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.510
High resolution limit [Å]	1.480	4.020	1.480
Rmerge	0.051	0.037	0.206
Rmeas	0.055	0.040	0.224
Rpim	0.021	0.015	0.086
Total number of observations	874695
Number of reflections	131152	6796	6481
<I/σ(I)>	9.7
Completeness [%]	99.8	99.7	99.8
Redundancy	6.7	6.6	6.7
CC(1/2)		0.998	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	0.1M Sodium citrate tribasic dihydrate, pH 5.5, 18%(w/v) Polyethylene glycol 3,350