7RP3
Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 93 |
Detector technology | PIXEL |
Collection date | 2019-07-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.236, 74.330, 77.880 |
Unit cell angles | 90.00, 104.87, 90.00 |
Refinement procedure
Resolution | 33.577 - 2.000 |
R-factor | 0.1928 |
Rwork | 0.191 |
R-free | 0.23390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dsu 3r1g |
RMSD bond length | 0.008 |
RMSD bond angle | 0.952 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.12-2829_final) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.360 | 45.360 | 2.110 |
High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
Rmerge | 0.045 | 0.024 | 0.426 |
Rmeas | 0.054 | 0.029 | 0.504 |
Rpim | 0.028 | 0.015 | 0.267 |
Total number of observations | 4882 | 22570 | |
Number of reflections | 83629 | 1416 | 6367 |
<I/σ(I)> | 15.5 | 39.8 | 2.9 |
Completeness [%] | 98.1 | 97.4 | 98.8 |
Redundancy | 3.5 | 3.4 | 3.5 |
CC(1/2) | 0.999 | 0.999 | 0.886 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.10% n-Octyl-B-D-glucoside, 0.1 M sodium citrate pH 5.5, 22% PEG 3350 |