4FCP
Targetting 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 | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-04-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5412 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 64.170, 88.686, 98.629 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.24191 |
| Rwork | 0.239 |
| R-free | 0.29153 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uym |
| RMSD bond length | 0.019 |
| RMSD bond angle | 2.116 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.060 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.116 | 0.320 |
| Number of reflections | 35244 | |
| <I/σ(I)> | 6.1 | 2.8 |
| Completeness [%] | 90.9 | 70 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 25% PEG MME 2000, 0.1M NA CACODYLATE 6.5, 0.2M MGCL2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
