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 |
