6QIH
Pancreatic Bovine Trypsin with a boronic acid inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-02-25 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.490, 56.710, 66.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.150 - 1.420 |
R-factor | 0.09655 |
Rwork | 0.095 |
R-free | 0.13283 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3a7x |
RMSD bond length | 0.030 |
RMSD bond angle | 2.816 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.150 | 1.500 |
High resolution limit [Å] | 1.420 | 1.420 |
Rmerge | 0.038 | 0.090 |
Rpim | 0.020 | 0.050 |
Number of reflections | 39086 | 5637 |
<I/σ(I)> | 22.3 | 11.9 |
Completeness [%] | 99.4 | 99.4 |
Redundancy | 4.5 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25% polyethylene glycol 8000 (PEG 8K), 0.2 M ammonium sulfate and 0.1 M sodium cacodylate buffer (pH 6.5) |