6EPO
RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID09 |
Synchrotron site | ESRF |
Beamline | ID09 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97718 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 150.118, 150.118, 200.087 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.540 - 2.400 |
R-factor | 0.18736 |
Rwork | 0.186 |
R-free | 0.21363 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1bkd |
RMSD bond length | 0.009 |
RMSD bond angle | 1.348 |
Data reduction software | XDS (VERSION Jun 17, 2015) |
Data scaling software | XDS (VERSION Jun 17, 2015) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.540 | 2.540 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 469504 | 7135 |
<I/σ(I)> | 13.9 | 2.3 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 10.5 | 10.6 |
CC(1/2) | 0.998 | 0.766 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | Drops made from KRAS SOS1 complex (14.4 mg/ml in 5 mM Tris pH 7.5, 100mM NaCl) and reservoir solution (2.9 to 3.4 M sodium formate, 100 mM MES pH 6.5). Fragment soaked at 25 mM for two days using a 500 mM fragment stock solution in DMSO. Cryo buffer 0.1 M MES pH 6.5, 3.5 M sodium formate, 20 glycerol, 25 mM fragment |