3H6Q
Macrocypin, a beta-trefoil cysteine protease inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-20 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 77.110, 77.110, 60.920 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 27.714 - 1.643 |
| Rwork | 0.162 |
| R-free | 0.19320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.259 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | MAIN |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.700 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.050 | 0.142 |
| Number of reflections | 25746 | |
| <I/σ(I)> | 69.034 | |
| Completeness [%] | 98.6 | 86.5 |
| Redundancy | 10.3 | 8.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | BisTrisPropane buffer, pH=7.0, 200 mM sodium citrate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
