4CRG
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-02-15 |
| Detector | ADSC CCD |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 120.874, 120.874, 120.874 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.350 - 1.250 |
| R-factor | 0.1764 |
| Rwork | 0.175 |
| R-free | 0.19510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.300 | 1.330 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.070 | 0.740 |
| Number of reflections | 75396 | |
| <I/σ(I)> | 14.8 | 1.8 |
| Completeness [%] | 92.8 | 75 |
| Redundancy | 5.2 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL |
