8UN3
KRAS-G13D-GDP in complex with Cpd5 (1-((S)-10-(6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl)-11-chloro-7-(((2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl)methoxy)-3,4,13,13a-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-2(1H)-yl)prop-2-en-1-one)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-05-12 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.033 |
Spacegroup name | P 32 |
Unit cell lengths | 69.217, 69.217, 166.920 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.690 - 2.070 |
R-factor | 0.166 |
Rwork | 0.162 |
R-free | 0.19110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4tqa |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (v1.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.690 | 48.690 | 2.130 |
High resolution limit [Å] | 2.070 | 9.020 | 2.070 |
Rmerge | 0.120 | 0.046 | 1.157 |
Rmeas | 0.128 | 0.050 | 1.237 |
Rpim | 0.046 | 0.018 | 0.434 |
Total number of observations | 432438 | 5194 | 34777 |
Number of reflections | 54585 | 661 | 4286 |
<I/σ(I)> | 12.3 | 35.1 | 2.1 |
Completeness [%] | 100.0 | 99.1 | 100 |
Redundancy | 7.9 | 7.9 | 8.1 |
CC(1/2) | 0.998 | 0.999 | 0.447 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 8 | 277 | 0.2M Sodium Chloride, 0.1M Imidazole pH8.0, 0.4M Sodium di-hydrogen Phosphate, 1.6M Di-potassium Hydrogen Phosphate |