4FCQ
Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-09-25 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 1.02 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 64.976, 87.957, 99.205 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.730 - 2.151 |
| R-factor | 0.19356 |
| Rwork | 0.188 |
| R-free | 0.24732 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uy6 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.014 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.220 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.057 | |
| Number of reflections | 15870 | |
| Completeness [%] | 87.4 | 84.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 25% PEG MME 2000, 0.1M Na Cacodylate, PH6.5, 0.2M MGCl2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
