4CRF
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 | 2010-05-11 |
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 | 32.400 - 2.300 |
R-factor | 0.184 |
Rwork | 0.181 |
R-free | 0.24400 |
Structure solution method | MOLECULAR REPLACEMENT |
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] | 32.400 | 2.360 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.227 | 1.120 |
Number of reflections | 13350 | |
<I/σ(I)> | 9.5 | 2.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 9.9 | 9.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 2M AMMONIUM SULFATE, 0.1M TRIS-CL PH 8.5, 0.2M NACL |