2YEA
HSP90 inhibitors and drugs from fragment and virtual screening
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-06-21 |
| Detector | RIGAKU R-AXIS IV |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 65.438, 89.574, 99.613 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.940 - 1.730 |
| R-factor | 0.21575 |
| Rwork | 0.211 |
| R-free | 0.30014 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wi1 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.184 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.940 | 1.790 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.070 | 0.460 |
| Number of reflections | 22517 | |
| <I/σ(I)> | 7.1 | 1.6 |
| Completeness [%] | 76.9 | 6 |
| Redundancy | 3 | 1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.5 | pH 6.5 |
