2X8D
Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX9.6 |
| Synchrotron site | SRS |
| Beamline | PX9.6 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-12-05 |
| Detector | ADSC CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.000, 66.236, 58.473 |
| Unit cell angles | 90.00, 94.59, 90.00 |
Refinement procedure
| Resolution | 37.300 - 1.900 |
| R-factor | 0.1616 |
| Rwork | 0.160 |
| R-free | 0.19176 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ia8 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.298 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.300 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.100 | 0.240 |
| Number of reflections | 25219 | |
| <I/σ(I)> | 8.8 | 3 |
| Completeness [%] | 93.8 | 64.6 |
| Redundancy | 2.5 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | HANGING DROP. 3UL PLUS 3UL PROTEIN: 7 MG/ML, 25MM TRIS PH7.5, 500MM NACL, 5% GLYCEROL. 5MM DTT WELL: 15-17% (W/V) PEG8000, 250MM AMMONIUM SULPHATE, 2% (V/V) GLYCEROL AND 100 MM SODIUM CACODYLATE PH 6.8 |
