8WV2

Crystal structure of urethanase from Candida parapsilosis and structure-based Engineering to improve the catalytic activity and stability

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	2021-05-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 1
Unit cell lengths	63.420, 110.158, 180.584
Unit cell angles	75.84, 83.62, 73.95

Refinement procedure

Resolution	48.910 - 2.660
R-factor	0.206
Rwork	0.204
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.828
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHENIX
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.560	49.560	2.710
High resolution limit [Å]	2.660	14.570	2.660
Rmerge	0.239	0.064	0.809
Rmeas	0.289	0.076	0.966
Rpim	0.158	0.041	0.519
Total number of observations	439740	2614	21625
Number of reflections	128604	773	6338
<I/σ(I)>	7.9	16.6	2.6
Completeness [%]	98.4	96.5	97.8
Redundancy	3.4	3.4	3.4
CC(1/2)	0.925	0.988	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.2 M ammonium sulfate, 12% w/v PEG 8000, 0.1 M Tris-HCl, and pH 8.5