5MNL
Cationic trypsin in complex with benzylamine (deuterated sample at 295 K)
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 | 54.315, 56.941, 66.710 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 17.473 - 1.039 |
| R-factor | 0.0935 |
| Rwork | 0.093 |
| R-free | 0.10500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i8h |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.109 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1-2155)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.120 | 1.100 |
| High resolution limit [Å] | 1.039 | 1.039 |
| Rmerge | 0.032 | 0.533 |
| Number of reflections | 94696 | |
| <I/σ(I)> | 32.08 | 4.19 |
| Completeness [%] | 94.6 | 92.9 |
| Redundancy | 9.238 | 9.181 |
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, 16-16.5% (w/v) PEG 8000 |
