5MNA
Cationic trypsin in complex with aniline (deuterated sample at 295 K)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OTHER |
Temperature [K] | 295 |
Detector technology | IMAGE PLATE |
Collection date | 2016-02-19 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.875, 58.472, 67.458 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.184 - 1.441 |
R-factor | 0.1426 |
Rwork | 0.141 |
R-free | 0.17220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i8h |
RMSD bond length | 0.005 |
RMSD bond angle | 0.816 |
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] | 44.184 | 1.530 |
High resolution limit [Å] | 1.441 | 1.441 |
Rmerge | 0.045 | 0.229 |
Number of reflections | 38793 | |
<I/σ(I)> | 27.01 | 9.86 |
Completeness [%] | 97.3 | 84.6 |
Redundancy | 7.361 | 6.025 |
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, 17% (w/v) PEG 8000 |