2YEG
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 | 2005-04-05 |
Detector | RIGAKU R-AXIS IV |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 64.160, 89.032, 98.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 100.000 - 2.500 |
R-factor | 0.23593 |
Rwork | 0.231 |
R-free | 0.32445 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2wi1 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.534 |
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] | 29.410 | 2.590 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.120 | 0.360 |
Number of reflections | 19061 | |
<I/σ(I)> | 6.6 | 3 |
Completeness [%] | 99.2 | 99.9 |
Redundancy | 3.3 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | pH 6.5 |