5RDV
PanDDA analysis group deposition -- Endothiapepsin ground state model 52
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 | 45.215, 73.136, 52.586 |
| Unit cell angles | 90.00, 108.98, 90.00 |
Refinement procedure
| Resolution | 42.790 - 1.080 |
| R-factor | 0.2027 |
| Rwork | 0.202 |
| R-free | 0.20268 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.871 |
| 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] | 42.790 | 50.000 | 1.140 |
| High resolution limit [Å] | 1.080 | 3.210 | 1.070 |
| Rmerge | 0.111 | 0.059 | 1.828 |
| Rmeas | 0.120 | 0.064 | 1.980 |
| Total number of observations | 901669 | ||
| Number of reflections | 128689 | 5257 | 20743 |
| <I/σ(I)> | 8.21 | 28.93 | 0.99 |
| Completeness [%] | 96.9 | 0.981 | 0.915 |
| Redundancy | 6.618 | 5.98 | 6.08 |
| CC(1/2) | 0.997 | 0.995 | 0.338 |
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 |
