5R0Y
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 12, 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 | 88.366, 82.107, 92.296 |
Unit cell angles | 90.00, 107.71, 90.00 |
Refinement procedure
Resolution | 23.290 - 1.750 |
R-factor | 0.2876 |
Rwork | 0.286 |
R-free | 0.34170 |
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] | 23.290 | 50.000 | 1.850 |
High resolution limit [Å] | 1.750 | 5.200 | 1.740 |
Rmerge | 0.066 | 0.032 | 3.388 |
Rmeas | 0.071 | 0.035 | 3.663 |
Total number of observations | 431793 | ||
Number of reflections | 63348 | 2481 | 9920 |
<I/σ(I)> | 13.63 | 55.54 | 0.56 |
Completeness [%] | 99.3 | 0.995 | 0.968 |
Redundancy | 6.798 | 7.3 | 6.62 |
CC(1/2) | 0.999 | 0.999 | 0.249 |
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 |