5MNC
Cationic trypsin in complex with aniline (deuterated sample at 100 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] | 100 |
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 | 54.590, 58.224, 66.700 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 14.291 - 0.916 |
R-factor | 0.1078 |
Rwork | 0.107 |
R-free | 0.12160 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i8h |
RMSD bond length | 0.009 |
RMSD bond angle | 1.181 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_2429)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.245 | 0.970 |
High resolution limit [Å] | 0.916 | 0.916 |
Rmerge | 0.043 | 0.564 |
Number of reflections | 146365 | |
<I/σ(I)> | 18.82 | 2.74 |
Completeness [%] | 97.9 | 94.6 |
Redundancy | 6.507 | 6.13 |
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% (w/v) PEG 8000 |