4CRA
Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-28 |
| Detector | RIGAKU SATURN A200 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 120.990, 120.990, 120.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 85.660 - 1.800 |
| R-factor | 0.1859 |
| Rwork | 0.185 |
| R-free | 0.20868 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.129 |
| 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] | 23.800 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.090 | 0.940 |
| Number of reflections | 27223 | |
| <I/σ(I)> | 12.3 | 1.6 |
| Completeness [%] | 99.1 | 98.1 |
| Redundancy | 4.6 | 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 |
