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 |