5XW8
Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, PRN, 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 | 2016-09-08 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 82.881, 82.881, 135.643 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 41.440 - 2.002 |
R-factor | 0.1506 |
Rwork | 0.149 |
R-free | 0.17800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4doq |
RMSD bond length | 0.006 |
RMSD bond angle | 0.779 |
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] | 41.500 | 2.060 |
High resolution limit [Å] | 2.000 | 2.010 |
Rmerge | 0.134 | 0.460 |
Number of reflections | 19102 | 1868 |
<I/σ(I)> | 22.4 | 7.6 |
Completeness [%] | 99.9 | 98.8 |
Redundancy | 21.3 | 20.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | 0.1M HEPES pH 7.5, 70% MPD |