5R15
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 20, 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 | 88.712, 82.557, 92.654 |
Unit cell angles | 90.00, 107.94, 90.00 |
Refinement procedure
Resolution | 23.510 - 1.790 |
R-factor | 0.2032 |
Rwork | 0.202 |
R-free | 0.25170 |
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] | 23.510 | 50.000 | 1.900 |
High resolution limit [Å] | 1.790 | 5.330 | 1.790 |
Rmerge | 0.045 | 0.026 | 2.545 |
Rmeas | 0.049 | 0.028 | 2.754 |
Total number of observations | 409516 | ||
Number of reflections | 59907 | 2346 | 9538 |
<I/σ(I)> | 18.92 | 76.06 | 0.63 |
Completeness [%] | 99.7 | 0.994 | 0.987 |
Redundancy | 6.827 | 7.22 | 6.81 |
CC(1/2) | 1.000 | 0.999 | 0.354 |
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 |