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 |