4UY1
Novel pyrazole series of group X Secretory Phospholipase A2 (sPLA2-X) inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-04-04 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 27.765, 86.600, 104.187 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.600 - 2.200 |
| R-factor | 0.18867 |
| Rwork | 0.187 |
| R-free | 0.22958 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.487 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.000 | 2.260 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.130 | 0.940 |
| Number of reflections | 13366 | |
| <I/σ(I)> | 9 | 1.6 |
| Completeness [%] | 99.2 | 94.3 |
| Redundancy | 4.2 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 40% PEG 400, 0.1 M BIS-TRIS PH 6.0 |
