6V9O
Expanding the Chemical Landscape of SOS1 Activators Using Fragment Based Methods
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-03-09 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 184.144, 184.144, 178.865 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.402 - 1.799 |
R-factor | 0.1572 |
Rwork | 0.157 |
R-free | 0.16930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4nyi |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX (1.13rc1_2961) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
High resolution limit [Å] | 1.799 | 4.880 | 1.800 |
Rmerge | 0.102 | 0.038 | 0.966 |
Rmeas | 0.106 | 0.040 | 1.009 |
Rpim | 0.030 | 0.012 | 0.289 |
Number of reflections | 140848 | 7424 | 6988 |
<I/σ(I)> | 6.5 | ||
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 12.4 | 11.9 | 12.2 |
CC(1/2) | 0.999 | 0.842 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M sodium acetate, 2.0 M sodium formate, pH 4.0 |