5V9T
Crystal structure of selective pyrrolidine amide KDM5a inhibitor N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide (compound 48)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 193 |
Detector technology | CCD |
Collection date | 2014-05-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.00001 |
Spacegroup name | P 31 |
Unit cell lengths | 159.615, 159.615, 92.071 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 34.540 - 3.050 |
R-factor | 0.2348 |
Rwork | 0.232 |
R-free | 0.28980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ceh |
RMSD bond length | 0.007 |
RMSD bond angle | 0.798 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.000 | 35.000 | 3.100 |
High resolution limit [Å] | 3.050 | 8.240 | 3.050 |
Rmerge | 0.076 | 0.037 | 0.497 |
Rmeas | 0.089 | 0.042 | 0.613 |
Rpim | 0.046 | 0.019 | 0.353 |
Number of reflections | 46843 | ||
<I/σ(I)> | 16.4 | ||
Completeness [%] | 92.7 | 99.1 | 93.2 |
Redundancy | 3.1 | 4.3 | 2.4 |
CC(1/2) | 0.998 | 0.523 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.3 | 291 | 200 uM inhibitor, 20% PEG3350, 0.1 M HEPES, pH 7.3, 12% glycerol |