4FCR
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 | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2011-11-11 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5412 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 64.659, 89.764, 98.251 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 66.270 - 1.698 |
| R-factor | 0.18718 |
| Rwork | 0.184 |
| R-free | 0.24276 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uy6 |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.217 |
| 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] | 66.271 | 1.740 |
| High resolution limit [Å] | 1.698 | 1.698 |
| Number of reflections | 27212 | |
| Completeness [%] | 85.2 | 32.1 |
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 |
