4CR5
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 | 2010-02-26 |
| Detector | A200-CU |
| 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 | 24.710 - 2.000 |
| R-factor | 0.20522 |
| Rwork | 0.203 |
| R-free | 0.24724 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.215 |
| 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] | 24.700 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.150 | 0.620 |
| Number of reflections | 20045 | |
| <I/σ(I)> | 11 | 3.3 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 8.7 | 8.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 2M AMMONIUM SULFATE 0.1M TRIS-CL PH 8.5 0.2M NACL |
