5R3A
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 34, 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 | 45.058, 73.579, 52.214 |
Unit cell angles | 90.00, 108.97, 90.00 |
Refinement procedure
Resolution | 42.611 - 1.088 |
R-factor | 0.1404 |
Rwork | 0.138 |
R-free | 0.15110 |
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] | 42.611 | 50.000 | 1.150 |
High resolution limit [Å] | 1.090 | 3.260 | 1.090 |
Rmerge | 0.036 | 1.499 | |
Rmeas | 0.039 | 1.624 | |
Number of reflections | 134221 | 5111 | 21385 |
<I/σ(I)> | 11.6 | 47.48 | 0.87 |
Completeness [%] | 99.7 | 0.995 | 0.984 |
Redundancy | 6.91 | 6.51 | |
CC(1/2) | 0.999 | 0.514 |
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 |