3PLB
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 | 54.727, 54.727, 107.998 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 1.180 |
R-factor | 0.1298 |
Rwork | 0.129 |
R-free | 0.14770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1v2k |
RMSD bond length | 0.007 |
RMSD bond angle | 1.251 |
Data reduction software | HKL-2000 |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 20.000 |
High resolution limit [Å] | 1.180 |
Rmerge | 0.047 |
Number of reflections | 60207 |
<I/σ(I)> | 19.1 |
Completeness [%] | 97.2 |
Redundancy | 19 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 20% PEG 8000, 0.1M imidazole, 0.3M ammonium sulphate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |