8XNI
Crystal structure of trypsin in-complex with E-64
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | BRUKER D8 QUEST |
| Temperature [K] | 100 |
| Detector technology | CMOS |
| Collection date | 2021-10-30 |
| Detector | BRUKER PHOTON 100 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 54.418, 54.418, 107.058 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 17.820 - 2.300 |
| R-factor | 0.16291 |
| Rwork | 0.159 |
| R-free | 0.24784 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6sy3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.485 |
| 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] | 17.820 | 2.300 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.103 | 0.313 |
| Rmeas | 0.108 | 0.331 |
| Number of reflections | 8610 | 828 |
| <I/σ(I)> | 25 | 8.7 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 10.6 | 9.6 |
| CC(1/2) | 0.990 | 0.960 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 0.1 M HEPES (pH = 7.8), 16% PEG 3350, and 0.1-0.4 M Li2SO4 |
