3K98
HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-D |
| Temperature [K] | 98 |
| Detector technology | CCD |
| Collection date | 2005-10-05 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.986, 80.052, 118.091 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.570 - 2.400 |
| R-factor | 0.207 |
| Rwork | 0.204 |
| R-free | 0.26300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| 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] | 50.000 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.113 | 0.431 |
| Number of reflections | 17618 | |
| <I/σ(I)> | 18.8 | 2.8 |
| Completeness [%] | 99.1 | 97.3 |
| Redundancy | 6.5 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 295 | 16 % ehtylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
