3UWI
Bovine trypsin variant X(tripleGlu217Phe227) 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 21 21 21 |
Unit cell lengths | 53.582, 57.251, 65.634 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.470 - 1.430 |
R-factor | 0.1555 |
Rwork | 0.155 |
R-free | 0.17090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1v2k |
RMSD bond length | 0.009 |
RMSD bond angle | 1.265 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 1.420 |
Rmerge | 0.032 |
Number of reflections | 36084 |
<I/σ(I)> | 28.4 |
Completeness [%] | 93.1 |
Redundancy | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 20% PEG8000, 0.1M AMMONIUM SULPHATE, 0.1M IMIDAZOLE, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |