5MOQ
Joint X-ray/neutron structure of cationic trypsin in complex with benzamidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 295 |
Detector technology | PIXEL |
Collection date | 2015-06-10 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.7749 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.901, 58.614, 67.604 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.434 - 1.502 |
R-factor | 0.1512 |
Rwork | 0.150 |
R-free | 0.16670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i8h |
RMSD bond length | 0.006 |
RMSD bond angle | 1.189 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_2429)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.618 | 1.530 | 0.990 |
High resolution limit [Å] | 0.930 | 1.500 | 0.930 |
Rmerge | 0.039 | 0.267 | 0.565 |
Number of reflections | 145727 | ||
<I/σ(I)> | 28.68 | 3.244 | 4.47 |
Completeness [%] | 99.5 | 69.6 | 98.8 |
Redundancy | 8.633 | 1.7 | 8.435 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5, 13.0-16.5% (w/v) PEG 8000 |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5, 13.0-16.5% (w/v) PEG 8000 |