5OW8
Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ DW |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-03-09 |
| Detector | RIGAKU SATURN A200 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 27.652, 85.367, 102.954 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.000 - 1.900 |
| R-factor | 0.2176 |
| Rwork | 0.216 |
| R-free | 0.25230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.213 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.083 | 44.083 | 1.950 |
| High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
| Rmerge | 0.061 | 1.057 | |
| Rmeas | 0.166 | 0.069 | 1.220 |
| Rpim | 0.069 | 0.031 | 0.590 |
| Number of reflections | 19430 | 275 | 1101 |
| <I/σ(I)> | 7.1 | 7.5 | 0.7 |
| Completeness [%] | 97.1 | 97.2 | 77.9 |
| Redundancy | 5.5 | 4.8 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 37-45% PEG400 0.1M bis-Tris pH 5.6-5.9 |
