4WWY
human cationic trypsin G193R mutant in complex with bovine pancreatic trypsin inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-07 |
| Detector | ADSC QUANTUM 1 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.952, 63.227, 90.535 |
| Unit cell angles | 90.00, 94.74, 90.00 |
Refinement procedure
| Resolution | 47.290 - 1.700 |
| R-factor | 0.1727 |
| Rwork | 0.171 |
| R-free | 0.20690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ra3 |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.957 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.290 | |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.068 | 0.435 |
| Number of reflections | 59179 | |
| <I/σ(I)> | 17 | 1.21 |
| Completeness [%] | 89.8 | 45.7 |
| Redundancy | 4.7 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.2M ammonium sulfate, 0.1M sodium cacodylate trihydrate, 30% PEG-8000 |
