5UX4
Crystal Structure of Rat Cathepsin D with (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro- 7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3- c]pyridine-5,4'-[1,3]oxazol]-2'-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 180 |
| Detector technology | CCD |
| Collection date | 2011-11-08 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 136.514, 66.122, 99.555 |
| Unit cell angles | 90.00, 99.53, 90.00 |
Refinement procedure
| Resolution | 29.675 - 2.805 |
| R-factor | 0.1937 |
| Rwork | 0.191 |
| R-free | 0.23750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1lya |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.698 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11_2558) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 6.020 | 2.800 |
| Rmerge | 0.095 | 0.060 | 0.391 |
| Number of reflections | 21453 | ||
| <I/σ(I)> | 9.4 | ||
| Completeness [%] | 99.4 | 99.7 | 96.7 |
| Redundancy | 3.6 | 3.5 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 20% PEG 3350, 2% glycerol, 200 mM Lithium chloride cryo 20% glycerol, 20% PEG 3350, 200 mM lithium chloride |
