5MOO
Joint X-ray/neutron structure of cationic trypsin in complex with aniline
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) | 1.54179 |
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 | 22.092 - 1.430 |
R-factor | 0.1708 |
Rwork | 0.170 |
R-free | 0.18480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i8h |
RMSD bond length | 0.006 |
RMSD bond angle | 1.085 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX ((dev_2429)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.184 | 1.530 | 1.450 |
High resolution limit [Å] | 1.441 | 1.441 | 1.430 |
Rmerge | 0.045 | 0.229 | 0.387 |
Number of reflections | 38793 | ||
<I/σ(I)> | 27.01 | 9.86 | 1.858 |
Completeness [%] | 97.3 | 84.6 | 82.1 |
Redundancy | 7.361 | 6.025 | 1.6 |
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, 16.5-17.0% (w/v) PEG 8000 |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2 M ammonium sulfate, 0.1 M Hepes pH 7.5, 16.5-17.0% (w/v) PEG 8000 |