4WXV
Human cationic trypsin K97D mutant in complex with bovine pancreatic trypsin inhibitor (BPTI)
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 21 21 21 |
| Unit cell lengths | 42.853, 56.575, 228.580 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.100 - 2.100 |
| R-factor | 0.219 |
| Rwork | 0.216 |
| R-free | 0.28090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ra3 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.795 |
| 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] | 38.100 | |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.077 | 0.256 |
| Number of reflections | 32877 | |
| <I/σ(I)> | 15.9 | 4.24 |
| Completeness [%] | 98.1 | 85.3 |
| Redundancy | 5.5 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | 0.2M ammonium sulfate, 0.1 sodium cacodylate trihydrate, 30% PEG-8000 |
