3PLK
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 54.601, 54.601, 109.041 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.300 - 1.530 |
R-factor | 0.13096 |
Rwork | 0.129 |
R-free | 0.15717 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1v2k |
RMSD bond length | 0.011 |
RMSD bond angle | 1.459 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 1.530 |
Rmerge | 0.045 |
Number of reflections | 28839 |
<I/σ(I)> | 34 |
Completeness [%] | 98.6 |
Redundancy | 11.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 20% PEG 8000, 0.1M imidazole, 0.1M ammonium sulphate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |