7O70
KRasG12C ligand complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-10 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 33.380, 70.460, 66.150 |
Unit cell angles | 90.00, 90.26, 90.00 |
Refinement procedure
Resolution | 17.030 - 1.180 |
R-factor | 0.2271 |
Rwork | 0.226 |
R-free | 0.25660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NA |
RMSD bond length | 0.016 |
RMSD bond angle | 2.045 |
Data reduction software | autoPROC |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 33.080 | 33.080 | 1.220 |
High resolution limit [Å] | 1.180 | 5.160 | 1.180 |
Rmerge | 0.045 | 0.034 | 0.268 |
Rmeas | 0.054 | 0.040 | 0.378 |
Rpim | 0.029 | 0.022 | 0.265 |
Total number of observations | 226688 | ||
Number of reflections | 75362 | 1182 | 597 |
<I/σ(I)> | 10.9 | ||
Completeness [%] | 75.8 | 94.6 | |
Redundancy | 3 | 3.5 | 1.3 |
CC(1/2) | 0.998 | 0.997 | 0.807 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 50mM HEPES pH 7.4, 100mM NaCl, 2mM MgSO4 |