9GFY
Endothiapepsin in complex with pepstatin soaked at pH 7.6
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-05-17 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.68879 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.120, 72.623, 52.295 |
| Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
| Resolution | 42.600 - 1.230 |
| R-factor | 0.1492 |
| Rwork | 0.148 |
| R-free | 0.17390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.772 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.310 |
| High resolution limit [Å] | 1.230 | 1.230 |
| Number of reflections | 90401 | 14500 |
| <I/σ(I)> | 10.2 | 1.83 |
| Completeness [%] | 98.2 | 97.9 |
| Redundancy | 3.42 | 3.28 |
| CC(1/2) | 0.997 | 0.612 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Protein at 5 mg/mL in 100 mM ammoniumacetate pH 4.6 Reservoir: 100 mM Ammoniumacetate, 100 mM sodium acetate pH 4.6, 24 %PEG4000, 2+2 uL drops over 1 mL reservoir, streak seeding, afterwards soaked at pH 7.6 |
