2BYH
3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-11-12 |
| Detector | RIGAKU IMAGE PLATE |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.585, 44.260, 54.400 |
| Unit cell angles | 90.00, 115.61, 90.00 |
Refinement procedure
| Resolution | 48.800 - 1.900 |
| R-factor | 0.169 |
| Rwork | 0.164 |
| R-free | 0.21100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uy1 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.555 |
| 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 | 2.020 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.030 | 0.110 |
| Number of reflections | 22253 | |
| <I/σ(I)> | 14.7 | 6.1 |
| Completeness [%] | 99.4 | 97.5 |
| Redundancy | 2.6 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | 25% PEG MME 2000, 0.1M NA CACODYLATE, PH6.5, 0.2M MGCL2., pH 6.50 |
