6QIH
Pancreatic Bovine Trypsin with a boronic acid inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-02-25 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.976 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.490, 56.710, 66.500 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.150 - 1.420 |
| R-factor | 0.09655 |
| Rwork | 0.095 |
| R-free | 0.13283 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a7x |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.816 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.150 | 1.500 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmerge | 0.038 | 0.090 |
| Rpim | 0.020 | 0.050 |
| Number of reflections | 39086 | 5637 |
| <I/σ(I)> | 22.3 | 11.9 |
| Completeness [%] | 99.4 | 99.4 |
| Redundancy | 4.5 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25% polyethylene glycol 8000 (PEG 8K), 0.2 M ammonium sulfate and 0.1 M sodium cacodylate buffer (pH 6.5) |
