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 |