6N3L
Identification of novel, potent and selective GCN2 inhibitors as first-in-class anti-tumor agents
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-09-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97648 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 83.886, 122.233, 120.674 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 2.610 |
R-factor | 0.2261 |
Rwork | 0.223 |
R-free | 0.28970 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.609 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.640 |
High resolution limit [Å] | 2.600 | 7.050 | 2.600 |
Rmerge | 0.117 | 0.033 | 0.860 |
Rmeas | 0.133 | 0.039 | |
Rpim | 0.071 | 0.020 | 0.556 |
Total number of observations | 132879 | ||
Number of reflections | 36200 | 1856 | 1725 |
<I/σ(I)> | 8 | ||
Completeness [%] | 99.5 | 99.1 | 96.5 |
Redundancy | 3.7 | 3.8 | 3.2 |
CC(1/2) | 0.997 | 0.660 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 100 mM Tris 8.5, 24% PEG3350, 450 mM NaFormate, 1% hexanediol |