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 |