8IZI
Crystal structure of trypsin-cimetidine complex at 2.10 Angstroms resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER D8 QUEST |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-12-07 |
| Detector | Bruker PHOTON II |
| Wavelength(s) | 1.5406 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.499, 58.265, 66.547 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 18.650 - 2.100 |
| R-factor | 0.16237 |
| Rwork | 0.160 |
| R-free | 0.22131 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.683 |
| Data reduction software | PROTEUM PLUS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 18.650 | 2.160 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.051 | 0.183 |
| Number of reflections | 12875 | 1039 |
| <I/σ(I)> | 19.5 | 5.8 |
| Completeness [%] | 99.9 | |
| Redundancy | 1.9 | |
| CC(1/2) | 0.990 | 0.890 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 291 | 0.1-0.4 M Li2SO4, 16% PEG-3350 and 0.1 M HEPES at pH of 7.8 |
