5MOS
Joint X-ray/neutron structure of cationic trypsin in complex with N-amidinopiperidine
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 | 54.903, 58.646, 67.615 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.152 - 1.500 |
R-factor | 0.167 |
Rwork | 0.166 |
R-free | 0.17960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i8h |
RMSD bond length | 0.007 |
RMSD bond angle | 1.380 |
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] | 42.621 | 1.530 | 1.020 |
High resolution limit [Å] | 0.960 | 1.500 | 0.960 |
Rmerge | 0.454 | 0.566 | |
Number of reflections | 132628 | ||
<I/σ(I)> | 28.43 | 2.182 | 4.3 |
Completeness [%] | 99.4 | 79.9 | 98.9 |
Redundancy | 8.681 | 2.6 | 8.412 |
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, 16.0-16.5% (w/v) PEG 8000 |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5, 16.0-16.5% (w/v) PEG 8000 |