5R3K
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 44, DMSO-Free
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 | 45.327, 73.024, 52.656 |
Unit cell angles | 90.00, 109.26, 90.00 |
Refinement procedure
Resolution | 41.092 - 1.207 |
R-factor | 0.1263 |
Rwork | 0.126 |
R-free | 0.14380 |
Structure solution method | FOURIER SYNTHESIS |
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] | 41.092 | 50.000 | 1.270 |
High resolution limit [Å] | 1.210 | 3.590 | 1.200 |
Rmerge | 0.064 | 0.945 | |
Rmeas | 0.069 | 1.026 | |
Number of reflections | 98764 | 3849 | 14312 |
<I/σ(I)> | 11.32 | 28.91 | 2.08 |
Completeness [%] | 97.9 | 0.994 | 0.88 |
Redundancy | 6.66 | 5.77 | |
CC(1/2) | 0.995 | 0.780 |
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% PEG4000 |