5XWJ
Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, TRE, at pH 7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | RRCAT INDUS-2 BEAMLINE PX-BL21 |
| Synchrotron site | RRCAT INDUS-2 |
| Beamline | PX-BL21 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-08-09 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.435, 101.311, 116.585 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.286 - 1.800 |
| R-factor | 0.163 |
| Rwork | 0.162 |
| R-free | 0.18170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4doq |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.958 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.890 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.078 | 1.110 |
| Number of reflections | 67984 | 6707 |
| <I/σ(I)> | 13.6 | 1.4 |
| Completeness [%] | 99.8 | 99.6 |
| Redundancy | 4.9 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | 0.1M HEPES pH7.5, 70% MPD |
