4CRC
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 ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-10-05 |
| Detector | ADSC CCD |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 117.760, 117.760, 117.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.700 - 1.600 |
| R-factor | 0.187 |
| Rwork | 0.185 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.600 | 1.640 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.080 | 0.660 |
| Number of reflections | 35732 | |
| <I/σ(I)> | 12.9 | 2.6 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 7 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL |
