5V6V
Crystal structure of small molecule aziridine 3 covalently bound to K-Ras G12C
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-09-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.999 |
Spacegroup name | P 1 |
Unit cell lengths | 33.230, 39.170, 62.340 |
Unit cell angles | 77.34, 81.44, 76.86 |
Refinement procedure
Resolution | 37.431 - 1.720 |
R-factor | 0.1695 |
Rwork | 0.168 |
R-free | 0.20210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 0.975 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 60.493 | 37.431 | 1.810 |
High resolution limit [Å] | 1.720 | 5.440 | 1.720 |
Rmerge | 0.053 | 0.321 | |
Rmeas | 0.099 | 0.074 | 0.447 |
Rpim | 0.068 | 0.051 | 0.309 |
Total number of observations | 60057 | 1935 | 8753 |
Number of reflections | 30203 | ||
<I/σ(I)> | 6.1 | 9.9 | 2.3 |
Completeness [%] | 95.7 | 97.5 | 94.1 |
Redundancy | 2 | 2 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 28% PEG 4000, 0.1M Tris pH 8, 0.2M CaCl2, vapor diffusion, hanging drop, 293K |