6V9L
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 | 183.383, 183.383, 178.069 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.584 - 1.698 |
R-factor | 0.1583 |
Rwork | 0.158 |
R-free | 0.17550 |
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 (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 5.656 | 1.730 |
High resolution limit [Å] | 1.698 | 4.610 | 1.700 |
Rmerge | 0.102 | 0.040 | 0.951 |
Rmeas | 0.106 | 0.041 | 0.986 |
Rpim | 0.027 | 0.011 | 0.259 |
Number of reflections | 164982 | 8659 | 8204 |
<I/σ(I)> | 7.3 | ||
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 14.8 | 14.4 | 14.4 |
CC(1/2) | 0.999 | 0.858 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 293 | 0.1 M sodium acetate, 2.0 M sodium formate, pH 4.0 |