5J20
HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-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 | 2015-09-14 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 69.919, 88.660, 97.882 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.460 - 1.760 |
| R-factor | 0.198 |
| Rwork | 0.197 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yes |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.460 | 1.870 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Number of reflections | 30479 | |
| <I/σ(I)> | 0.59 | |
| Completeness [%] | 99.9 | 99 |
| Redundancy | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277.15 | 0.2 M sodium fluoride 0.1 M Bis Tris propane 20 % w/v PEG 3350 |
