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 |
