7TLE
Crystal Structure of small molecule beta-lactone 1 covalently bound to K-Ras(G12S)
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 | 2021-09-23 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.999881 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.780, 50.660, 89.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.655 - 1.987 |
R-factor | 0.191293951803 |
Rwork | 0.189 |
R-free | 0.23379 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6usz |
RMSD bond length | 0.007 |
RMSD bond angle | 1.052 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | PHENIX (1.10.1-2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 89.310 | 2.040 |
High resolution limit [Å] | 1.987 | 1.987 |
Number of reflections | 12881 | 851 |
<I/σ(I)> | 21.4 | |
Completeness [%] | 99.0 | 95.8 |
Redundancy | 11.9 | |
CC(1/2) | 0.999 | 0.896 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 0.1 M sodium acetate, 30% w/v PEG MME 2K, 0.2 M ammonium sulfate |