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 |