2CI0
High throughput screening and x-ray crystallography assisted evaluation of small molecule scaffolds for CYP51 inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2006-02-03 |
| Detector | MARRESEARCH |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.997, 85.551, 110.520 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.420 - 1.530 |
| R-factor | 0.203 |
| Rwork | 0.203 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1x8v |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.580 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.040 | 0.140 |
| Number of reflections | 65111 | |
| <I/σ(I)> | 47.7 | 9 |
| Completeness [%] | 97.9 | 89.6 |
| Redundancy | 4.3 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 15 % PEG 4000,1% ISOPROPANOL, 0.1 M HEPES, PH=7.5; 2 MM (2R)-2-PHENYL-N-PYRIDIN-4- YLBUTANAMIDE |
