5R3J
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 43, 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 | 45.349, 73.346, 52.622 |
Unit cell angles | 90.00, 109.21, 90.00 |
Refinement procedure
Resolution | 36.673 - 1.077 |
R-factor | 0.1412 |
Rwork | 0.148 |
R-free | 0.15160 |
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] | 36.673 | 50.000 | 1.140 |
High resolution limit [Å] | 1.080 | 3.220 | 1.080 |
Rmerge | 0.034 | 3.007 | |
Rmeas | 0.037 | 3.261 | |
Number of reflections | 139064 | 5325 | 21950 |
<I/σ(I)> | 10.2 | 49.63 | 0.45 |
Completeness [%] | 99.4 | 0.996 | 0.971 |
Redundancy | 6.88 | 6.43 | |
CC(1/2) | 0.999 | 0.339 |
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 |