5J9X
HSP90 in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-03-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 67.894, 91.334, 98.964 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.631 - 1.800 |
| R-factor | 0.1882 |
| Rwork | 0.186 |
| R-free | 0.23440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yes |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.416 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.670 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.044 | |
| Number of reflections | 28122 | |
| <I/σ(I)> | 21.5 | |
| Completeness [%] | 97.5 | 100 |
| Redundancy | 5.98 | 6.63 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 0.2 M sodium fluoride 0.1 M Bis Tris propane pH 8.5 20 % w/v PEG 3350 |
