8CX5
Crystal Structure of small molecule alpha,beta-ketoamide 4 covalently bound to K-Ras(G12R)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-10-28 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.210, 65.661, 61.130 |
Unit cell angles | 90.00, 101.85, 90.00 |
Refinement procedure
Resolution | 59.830 - 1.720 |
R-factor | 0.1901 |
Rwork | 0.189 |
R-free | 0.22110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6ut0 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.507 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.660 | 1.750 |
High resolution limit [Å] | 1.720 | 1.720 |
Rmerge | 0.156 | 1.879 |
Rpim | 0.071 | 0.992 |
Number of reflections | 32559 | 1640 |
<I/σ(I)> | 10.7 | 1.7 |
Completeness [%] | 96.3 | 92.8 |
Redundancy | 5.9 | 4.6 |
CC(1/2) | 0.974 | 0.417 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.1 M MES 6.5 30% w/v PEG 4K |