5V71
KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-12-08 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 3 |
Unit cell lengths | 84.933, 84.933, 130.785 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.391 - 2.228 |
R-factor | 0.1717 |
Rwork | 0.169 |
R-free | 0.22800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4obe |
RMSD bond length | 0.009 |
RMSD bond angle | 1.003 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.270 |
High resolution limit [Å] | 2.230 | 6.050 | 2.230 |
Rmerge | 0.183 | 0.060 | 1.536 |
Rmeas | 0.195 | 0.064 | 1.697 |
Rpim | 0.068 | 0.022 | 0.706 |
Total number of observations | 399357 | ||
Number of reflections | 51433 | ||
<I/σ(I)> | 3.6 | ||
Completeness [%] | 99.8 | 99.8 | 99.7 |
Redundancy | 7.8 | 8.7 | 5 |
CC(1/2) | 0.998 | 0.476 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 6.9 | 277 | 1.8M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH6.9 |