5R19
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 24, DMSO-free
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-29 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.827 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 88.083, 82.486, 92.585 |
Unit cell angles | 90.00, 107.76, 90.00 |
Refinement procedure
Resolution | 23.300 - 1.700 |
R-factor | 0.2011 |
Rwork | 0.200 |
R-free | 0.23880 |
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] | 23.300 | 50.000 | 1.800 |
High resolution limit [Å] | 1.700 | 5.070 | 1.700 |
Rmerge | 0.050 | 0.028 | 2.956 |
Rmeas | 0.054 | 0.030 | 3.196 |
Total number of observations | 476059 | ||
Number of reflections | 69377 | 2695 | 11102 |
<I/σ(I)> | 17.01 | 69.56 | 0.53 |
Completeness [%] | 99.7 | 0.996 | 0.988 |
Redundancy | 6.855 | 7.33 | 6.89 |
CC(1/2) | 0.999 | 0.999 | 0.253 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000 |