4CRD
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 | 2009-06-25 |
| Detector | ADSC CCD |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 120.535, 120.535, 120.535 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 85.380 - 2.100 |
| R-factor | 0.1922 |
| Rwork | 0.191 |
| R-free | 0.22032 |
| Structure solution method | MAD |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.391 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.150 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.080 | 0.510 |
| Number of reflections | 17077 | |
| <I/σ(I)> | 11.4 | 2.4 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 5.8 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL |
