2YEH
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 | 2005-06-16 |
Detector | RIGAKU R-AXIS IV |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 64.168, 88.915, 99.894 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 65.940 - 2.100 |
R-factor | 0.21443 |
Rwork | 0.210 |
R-free | 0.29099 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wi1 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.665 |
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] | 29.560 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.120 | 0.390 |
Number of reflections | 15795 | |
<I/σ(I)> | 5.3 | 2.3 |
Completeness [%] | 97.5 | 99 |
Redundancy | 2.25 | 2.21 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | pH 6.5 |