4YDF
Crystal structure of compound 9 in complex with HTLV-1 Protease
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-03-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 77.350, 77.350, 160.050 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.675 - 2.804 |
| R-factor | 0.2445 |
| Rwork | 0.242 |
| R-free | 0.29680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3lix |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.299 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.050 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.148 | 0.639 |
| Number of reflections | 7097 | |
| <I/σ(I)> | 15.5 | 3.7 |
| Completeness [%] | 94.6 | 96.1 |
| Redundancy | 9.9 | 10.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 1.3 M ammonium sulfate, 20 % glycerol, 0.1 M Tris pH 7.0 |
