3R91
Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 93 |
Detector technology | CCD |
Collection date | 2008-05-29 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 67.042, 90.250, 97.797 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 27.648 - 1.579 |
R-factor | 0.1869 |
Rwork | 0.186 |
R-free | 0.19880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bm9 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.009 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.650 | 1.620 |
High resolution limit [Å] | 1.579 | 1.579 |
Number of reflections | 30881 | |
<I/σ(I)> | 27.4 | 1.35 |
Completeness [%] | 75.2 | 44 |
Redundancy | 7.5 | 1.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 22% PEG3350, 0.175 M MAGNESIUM NITRATE, pH 7.5, TEMPERATURE 277K; FROZEN BY 1-STEP TRANSFER TO 25% GLYCEROL, 17% PEG3350, 0.13M MAGNESIUM NITRATE, VAPOR DIFFUSION, HANGING DROP |