4CR9
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 | 2009-12-18 |
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 | 21.500 - 1.700 |
R-factor | 0.181 |
Rwork | 0.179 |
R-free | 0.20800 |
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] | 21.500 | 1.740 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.080 | 0.830 |
Number of reflections | 32745 | |
<I/σ(I)> | 15.2 | 2.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.7 | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 2M AMMONIUM SULFATE 0.1M TRIS-CL PH 8.5 0.2M NACL |