3HEK
HSP90 N-terminal domain in complex with 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH2R |
| Temperature [K] | 98 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-08-08 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.083, 80.160, 117.434 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.980 - 1.950 |
| R-factor | 0.208 |
| Rwork | 0.206 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Apo-structure of HSP90 N-terminal domain |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.900 |
| 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 | 0.027 | 0.177 |
| Number of reflections | 32334 | |
| <I/σ(I)> | 33.7 | 7.8 |
| Completeness [%] | 99.1 | 98.9 |
| Redundancy | 4 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.4 | 286 | 15 % ethylene glycol, 0.1 M phosphate-citrate, pH 4.4, 20 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 286K |
