5R2S
PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 16, 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 | 45.534, 72.570, 53.004 |
Unit cell angles | 90.00, 109.50, 90.00 |
Refinement procedure
Resolution | 42.922 - 1.149 |
R-factor | 0.1507 |
Rwork | 0.150 |
R-free | 0.16630 |
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] | 42.922 | 50.000 | 1.220 |
High resolution limit [Å] | 1.150 | 3.430 | 1.150 |
Rmerge | 0.061 | 2.222 | |
Rmeas | 0.065 | 2.407 | |
Number of reflections | 115211 | 4430 | 18175 |
<I/σ(I)> | 7.84 | 31.75 | 0.63 |
Completeness [%] | 99.4 | 0.996 | 0.971 |
Redundancy | 7.01 | 6.51 | |
CC(1/2) | 0.996 | 0.368 |
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 |