4II0
Crystal structure of CrataBL, a trypsin inhibitor from Crataeva tapia
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-02 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 95.585, 76.279, 62.335 |
| Unit cell angles | 90.00, 120.08, 90.00 |
Refinement procedure
| Resolution | 19.980 - 1.750 |
| R-factor | 0.18624 |
| Rwork | 0.185 |
| R-free | 0.23171 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.716 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.850 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.056 | 0.358 |
| Number of reflections | 38040 | |
| Completeness [%] | 97.0 | 96.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8 | 293 | 0.2 M Li2SO4, 30% PEG3350, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
