5BX0
An Automated Microscale Thermophoresis Screening Approach for Fragment-Based Lead Discovery
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-01-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.972 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 75.402, 75.402, 223.768 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 37.180 - 2.930 |
R-factor | 0.2003 |
Rwork | 0.197 |
R-free | 0.25160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3zls |
RMSD bond length | 0.010 |
RMSD bond angle | 1.170 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.5) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.700 | 3.280 |
High resolution limit [Å] | 2.930 | 2.930 |
Rmerge | 0.119 | 0.800 |
Number of reflections | 8771 | |
<I/σ(I)> | 18.7 | 4.2 |
Completeness [%] | 99.7 | 98.6 |
Redundancy | 17.6 | 18.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7.65 | 277 | PEG4000 20% CaCl2 200mM Glycerol 25% ph7.7 |