5RE3
PanDDA analysis group deposition -- Endothiapepsin ground state model 12
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX IV BEAMLINE BioMAX |
| Synchrotron site | MAX IV |
| Beamline | BioMAX |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-03-30 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.827 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.302, 72.868, 52.688 |
| Unit cell angles | 90.00, 109.36, 90.00 |
Refinement procedure
| Resolution | 49.760 - 1.090 |
| R-factor | 0.3392 |
| Rwork | 0.339 |
| R-free | 0.33919 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.766 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC (5.8.0238) |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.760 | 50.000 | 1.160 |
| High resolution limit [Å] | 1.090 | 3.280 | 1.090 |
| Rmerge | 0.131 | 0.046 | 2.906 |
| Rmeas | 0.143 | 0.051 | 3.230 |
| Total number of observations | 718662 | ||
| Number of reflections | 112562 | 4994 | 8757 |
| <I/σ(I)> | 7.1 | 28.97 | 0.4 |
| Completeness [%] | 90.1 | 0.988 | 0.408 |
| Redundancy | 6.007 | 5.04 | 1.86 |
| CC(1/2) | 0.998 | 0.997 | 0.206 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000 |
