3UNS
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.542 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.274, 57.183, 66.885 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.480 - 1.800 |
| R-factor | 0.17935 |
| Rwork | 0.175 |
| R-free | 0.22780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1v2k |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.463 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.480 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.083 | 0.414 |
| Number of reflections | 19879 | |
| <I/σ(I)> | 10.2 | 3.4 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 5.7 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 20% PEG8000, 0.1M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
