5MNB
Cationic trypsin in complex with 2-aminopyridine (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) | 0.7069 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.989, 58.537, 67.618 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 16.935 - 0.939 |
| R-factor | 0.0966 |
| Rwork | 0.096 |
| R-free | 0.10700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i8h |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.135 |
| 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] | 42.662 | 1.000 |
| High resolution limit [Å] | 0.939 | 0.939 |
| Rmerge | 0.041 | 0.633 |
| Number of reflections | 141985 | |
| <I/σ(I)> | 28.59 | 4.29 |
| Completeness [%] | 99.7 | 99.1 |
| Redundancy | 8.75 | 8.58 |
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, 15.5-16.5% (w/v) PEG 8000 |
