5G5W
Structure guided design and discovery of Indazole ethers as highly potent, non-steroidal Glucocorticoid receptor modulators
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2007-05-21 |
| Detector | DECTRIS PIXEL |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 83.880, 83.880, 105.700 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.740 - 2.200 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4csj |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.940 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.720 | 2.260 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.070 | 0.490 |
| Number of reflections | 22357 | |
| <I/σ(I)> | 15.9 | 3.4 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 5.3 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 12% PEG8000, 20% ETHYLENE GLYCOL AND 0.1 M HEPES PH 7.5 |
