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 |