5MQY
CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile
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 | 2016-08-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.907, 57.200, 75.735 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.260 - 1.130 |
| R-factor | 0.15105 |
| Rwork | 0.149 |
| R-free | 0.19898 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5f02 |
| RMSD bond length | 0.032 |
| RMSD bond angle | 2.792 |
| Data reduction software | XDS ((VERSION May 1 2016)) |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.260 | 1.230 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Rmerge | 0.043 | 0.785 |
| Number of reflections | 75222 | |
| <I/σ(I)> | 13.65 | 1.04 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 6.15 | 5.75 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 294 | 25% PEG3350, 0.1M Bis-Tris |
