6K1S
Discovery of Potent and Selective Covalent Protein Arginine Methyltransferase (PRMT5) Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-03-10 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97853 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 102.639, 138.724, 178.022 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.600 |
R-factor | 0.216 |
Rwork | 0.212 |
R-free | 0.27500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4gqb |
RMSD bond length | 0.009 |
RMSD bond angle | 1.349 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.690 |
High resolution limit [Å] | 2.600 | 5.600 | 2.600 |
Rmerge | 0.093 | 0.042 | 0.631 |
Rmeas | 0.045 | 0.694 | |
Rpim | 0.018 | 0.284 | |
Number of reflections | 37407 | 4203 | 2714 |
<I/σ(I)> | 5.5 | ||
Completeness [%] | 93.4 | 99.9 | 69.1 |
Redundancy | 6.4 | 6.6 | 5.3 |
CC(1/2) | 0.998 | 0.854 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 0.1M Na-Citrate, pH6.0 0.2M NaAc 12% PEG4000 |