4BB5
Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-11-10 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.781, 132.482, 154.819 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.000 - 2.200 |
R-factor | 0.1843 |
Rwork | 0.182 |
R-free | 0.22040 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.150 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.090 | 2.150 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.160 | 0.760 |
Number of reflections | 59410 | |
<I/σ(I)> | 10.2 | 3.2 |
Completeness [%] | 99.6 | 98.7 |
Redundancy | 6.8 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7 | pH 7 |