3H6R
Clitocypin, 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 | 2005-10-13 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.950 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.540, 58.000, 58.260 |
| Unit cell angles | 90.00, 111.20, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.948 |
| R-factor | 0.189 |
| Rwork | 0.186 |
| R-free | 0.24100 |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.210 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (refmac_5.5.0044) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.010 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.026 | 0.098 |
| Number of reflections | 21089 | |
| <I/σ(I)> | 63.126 | 16.8 |
| Completeness [%] | 97.9 | 85 |
| Redundancy | 7.2 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 3.76 | 293 | 50 mM monopotassium dihydrogen phosphate, 20%(w/v) polyethylene glycol 8000, pH 3.76, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
