2X0Y
Screening-based discovery of drug-like O-GlcNAcase inhibitor scaffolds
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-3 |
Synchrotron site | ESRF |
Beamline | ID14-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC CCD |
Spacegroup name | I 21 21 21 |
Unit cell lengths | 130.405, 148.549, 151.970 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.880 - 2.250 |
R-factor | 0.20433 |
Rwork | 0.203 |
R-free | 0.24650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2cbj |
RMSD bond length | 0.022 |
RMSD bond angle | 1.799 |
Data scaling software | DENZO |
Phasing software | REFMAC |
Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.110 | 0.430 |
Number of reflections | 71167 | |
<I/σ(I)> | 14.8 | 3 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 4 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 0.2 M AMMONIUM SULFATE, 0.1 M SODIUM CACODYLATE PH 6.5 AND 30 % PEG 8000 AND GAMMA-BUTYROLACTONE |