8I3P

crystal structure of yeast cytosine deaminase mutant yCD-RQ-1/8SAH in complex with (R)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	49.175, 68.900, 49.424
Unit cell angles	90.00, 101.58, 90.00

Refinement procedure

Resolution	33.410 - 1.300
R-factor	0.1417
Rwork	0.141
R-free	0.16140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.447
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.420	1.240
High resolution limit [Å]	1.180	1.180
Rmerge	0.042	0.262
Rmeas	0.053	0.344
Rpim	0.031	0.220
Total number of observations	223856	27029
Number of reflections	69899	12501
<I/σ(I)>	9.5	2.5
Completeness [%]	85.6
Redundancy	2.5	2.2
CC(1/2)	0.998	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	1.5 M Ammonium sulfate, 0.1 M Tris pH 8.5, 12% v/v Glycerol