9KW7

Polyether epoxide hydrolase MonBI K7A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.900
Spacegroup name	P 32 2 1
Unit cell lengths	135.981, 135.981, 66.175
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.420 - 2.460
R-factor	0.2046
Rwork	0.203
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.548
Data reduction software	XDS (1.20.1_4487)
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.420	2.610
High resolution limit [Å]	2.460	2.460
Rmeas	0.149	1.127
Number of reflections	25863	8054
<I/σ(I)>	18.82	2.56
Completeness [%]	99.9	99.3
Redundancy	10.2	10.3
CC(1/2)	0.990	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1M Tris-HCl, 2.0M ammonium sulfate