6P8Z
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-09-23 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9774 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 39.758, 65.392, 62.596 |
Unit cell angles | 90.00, 105.09, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.650 |
R-factor | 0.23126 |
Rwork | 0.229 |
R-free | 0.26930 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.128 |
Data reduction software | DENZO (v2.3.9) |
Data scaling software | SCALEPACK (v2.3.9) |
Phasing software | PHASER (v2.5.6) |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.710 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmeas | 0.130 | 0.724 |
Rpim | 0.071 | 0.382 |
Number of reflections | 37138 | 3656 |
<I/σ(I)> | 7.1 | 1.55 |
Completeness [%] | 98.7 | 99.8 |
Redundancy | 3.4 | 3.5 |
CC(1/2) | 0.829 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.2M Calcium chloride, 0.1M TRIS pH8.5, 20% PEG 4000 |