3K97
HSP90 N-terminal domain in complex with 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH2R |
Temperature [K] | 98 |
Detector technology | IMAGE PLATE |
Collection date | 2009-02-04 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 67.425, 87.476, 98.944 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.940 - 1.950 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.22200 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.800 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | CNX |
Refinement software | CNX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.038 | 0.172 |
Number of reflections | 21588 | |
<I/σ(I)> | 30.1 | 7.1 |
Completeness [%] | 99.2 | 98.7 |
Redundancy | 3.7 | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | 19% PEG 3350, 0.2 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |