30ZS
Dehydroalanine form of bovine trypsin obtained by PMSF elimination
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P14 (MX2) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-08-16 |
| Detector | DECTRIS EIGER2 X CdTe 16M |
| Wavelength(s) | 0.68879 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.309, 63.643, 68.757 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.340 - 0.950 |
| R-factor | 0.1136 |
| Rwork | 0.113 |
| R-free | 0.13050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.130 |
| Data reduction software | XDS (20250430) |
| Data scaling software | STARANISO (3.0.6beta) |
| Phasing software | DIMPLE (2.6.2) |
| Refinement software | BUSTER (2.10.4) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.706 | 46.706 | 1.001 |
| High resolution limit [Å] | 0.900 | 2.841 | 0.900 |
| Rmerge | 0.065 | 0.043 | 1.544 |
| Rmeas | 0.067 | 0.044 | 1.601 |
| Rpim | 0.015 | 0.010 | 0.415 |
| Number of reflections | 136299 | 6815 | 6815 |
| <I/σ(I)> | 19.7 | 63.5 | 1.8 |
| Completeness [%] | 99.8 | 99.9 | 94.8 |
| Redundancy | 20 | 20.4 | 14.3 |
| CC(1/2) | 1.000 | 1.000 | 0.760 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% (w/v) PEG 8000, 50 mM HEPES pH 7.0, 0.2 M Ammonium sulfate, 3 mM CaCl2 |
