3PMJ
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 | 54.665, 54.665, 111.969 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 21.800 - 1.450 |
R-factor | 0.17686 |
Rwork | 0.176 |
R-free | 0.23034 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1v2k |
RMSD bond length | 0.014 |
RMSD bond angle | 1.446 |
Data reduction software | d*TREK |
Data scaling software | SCALA |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 25.000 |
High resolution limit [Å] | 1.450 |
Rmerge | 0.068 |
Number of reflections | 32308 |
<I/σ(I)> | 12.9 |
Completeness [%] | 91.0 |
Redundancy | 5.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 30% PEG 8000, 0.1M IMIDAZOLE, 0.3M AMMONIUM SULFATE, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |