2CIB
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 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2006-02-24 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.937, 85.889, 111.009 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.970 - 1.500 |
| R-factor | 0.204 |
| Rwork | 0.204 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1x8v |
| RMSD bond length | 0.006 |
| 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 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.060 | 0.550 |
| Number of reflections | 69465 | |
| <I/σ(I)> | 27.5 | 2.8 |
| Completeness [%] | 98.2 | 98.4 |
| Redundancy | 5.5 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 295 | 30 % PEG 4000, 8 % ISOPROPANOL, 50 MM HEPES, PH=7.5; 2 MM (2S)-2-[(2,1,3-BENZOTHIADIAZOL-4- YLSULFONYL)AMINO]-2-PHENYL-N-PYRIDIN-4-YLACETAMIDE, T=22 C |
