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 |
