4RCH
Discovery of 2-Pyridyl Ureas as Glucokinase Activators
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-04-14 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97946 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 80.116, 80.116, 321.807 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.190 - 2.300 |
R-factor | 0.23305 |
Rwork | 0.231 |
R-free | 0.26748 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4mle |
RMSD bond length | 0.010 |
RMSD bond angle | 1.351 |
Data reduction software | CrystalClear |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.190 | 2.420 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.125 | 0.285 |
Number of reflections | 28432 | |
<I/σ(I)> | 8.08 | 2.8 |
Completeness [%] | 99.9 | 100 |
Redundancy | 9.99 | 10.42 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 300 | 100 mM Hepes, pH 7.0, 28% PEG 1500, 5% glycerol, 50 mM glucose, VAPOR DIFFUSION, HANGING DROP, temperature 300K |