2YEJ
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 | 2003-05-12 |
Detector | RIGAKU R-AXIS IV |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 67.038, 90.352, 98.858 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 67.420 - 2.200 |
R-factor | 0.25108 |
Rwork | 0.246 |
R-free | 0.34927 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wi1 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.611 |
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] | 67.420 | 2.260 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.060 | 0.450 |
Number of reflections | 24405 | |
<I/σ(I)> | 3 | |
Completeness [%] | 97.3 | 97.6 |
Redundancy | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | pH 6.5 |