9C2G

ISOBUTYLENE EPOXIDE HYDROLASE FROM MYCOLICIBACTERIUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	48.417, 181.005, 221.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.300 - 2.290
R-factor	0.1788
Rwork	0.178
R-free	0.22720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.567
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.300	2.340
High resolution limit [Å]	2.290	2.290
Rmerge	0.112	0.634
Rmeas	0.122	0.709
Rpim	0.049	0.311
Number of reflections	81304	3614
<I/σ(I)>	5.8
Completeness [%]	91.4	83.5
Redundancy	5.5	4.7
CC(1/2)		0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	1.6 M MgSO4, 0.1 M MES:NaOH