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 |