5F2E
Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-04-05 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.977408 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.110, 43.080, 93.960 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.980 - 1.400 |
R-factor | 0.1516 |
Rwork | 0.150 |
R-free | 0.17590 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4luc |
RMSD bond length | 0.025 |
RMSD bond angle | 2.626 |
Data reduction software | iMOSFLM |
Data scaling software | SCALA (3.3.21) |
Phasing software | PHASER (2.5.5) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.980 | 36.107 | 1.480 |
High resolution limit [Å] | 1.400 | 4.430 | 1.400 |
Rmerge | 0.025 | 0.307 | |
Rmeas | 0.073 | ||
Rpim | 0.035 | 0.014 | 0.215 |
Total number of observations | 124584 | 4564 | 11370 |
Number of reflections | 31261 | ||
<I/σ(I)> | 12.5 | 24.6 | 3.3 |
Completeness [%] | 97.6 | 99.7 | 85.6 |
Redundancy | 4 | 4 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 10.5 | 293 | 2.2 M 3:2 NaH2PO4/K2HPO4, 0.2 M Li2SO4, 0.1 M glycine pH=10.5 |