7ACH
CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-02-10 |
Detector | RIGAKU |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 43.018, 72.773, 54.437 |
Unit cell angles | 90.00, 103.57, 90.00 |
Refinement procedure
Resolution | 36.260 - 1.900 |
R-factor | 0.175 |
Rwork | 0.173 |
R-free | 0.21400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6quu |
RMSD bond length | 0.008 |
RMSD bond angle | 0.990 |
Data reduction software | autoPROC |
Data scaling software | autoPROC ((Version 1.1.6)) |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.260 | 1.911 |
High resolution limit [Å] | 1.900 | 1.905 |
Rmerge | 0.047 | |
Rmeas | 0.067 | |
Rpim | 0.036 | |
Number of reflections | 17502 | 456 |
<I/σ(I)> | 18.8 | 2.3 |
Completeness [%] | 74.5 | 20 |
Redundancy | 3.3 | 1.2 |
CC(1/2) | 1.000 | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 278 | MPD 51% v/v 50mM MES pH 6.4 |