5OWC
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 | 2008-08-13 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 27.850, 86.510, 103.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.750 |
R-factor | 0.1846 |
Rwork | 0.183 |
R-free | 0.22080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.283 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.22) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 25.186 | 25.186 | 1.800 |
High resolution limit [Å] | 1.750 | 7.830 | 1.750 |
Rmerge | 0.026 | 0.651 | |
Rmeas | 0.080 | 0.029 | 0.740 |
Rpim | 0.034 | 0.013 | 0.345 |
Number of reflections | 25650 | 338 | 1748 |
<I/σ(I)> | 11.3 | 21.9 | 1.2 |
Completeness [%] | 98.2 | 94.8 | 94.6 |
Redundancy | 5.2 | 4.8 | 4.3 |
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 |