5OVI
Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-03-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 39.476, 84.281, 175.285 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.020 - 2.200 |
R-factor | 0.21255 |
Rwork | 0.211 |
R-free | 0.24932 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ii0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.120 |
Data reduction software | XDS (VERSION Nov 1, 2016) |
Data scaling software | XDS (VERSION Nov 1, 2016) |
Phasing software | MOLREP (version 11.0.02) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.020 | 2.330 |
High resolution limit [Å] | 2.200 | 2.200 |
Number of reflections | 30220 | 4836 |
<I/σ(I)> | 5.75 | 1.54 |
Completeness [%] | 98.5 | 99.5 |
Redundancy | 3.71 | 3.79 |
CC(1/2) | 0.984 | 0.674 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | Protein concentration 30.7 mg/ml. Protein buffer 25 Millimolar TRIS-HCL PH 7.5, 50 millimolar NaCl, 1 millimolar DTT. Reservoir 0.1 M TRIS pH 8.5, 25 % (w/v) PEG 3350. CRYO BUFFER WAS RESERVOIR SUPPLEMENTED WITH 2 MILLIMOLAR INHIBITOR (FROM 100 MILLIMOLAR DMSO STOCK) AND 15 % (v/v) ETHYLENE GLYCOL |