5R12
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 16, 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 | 88.482, 82.614, 92.848 |
Unit cell angles | 90.00, 107.88, 90.00 |
Refinement procedure
Resolution | 22.320 - 1.700 |
R-factor | 0.2674 |
Rwork | 0.266 |
R-free | 0.29800 |
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] | 22.320 | 50.000 | 1.800 |
High resolution limit [Å] | 1.700 | 5.070 | 1.700 |
Rmerge | 0.046 | 0.027 | 2.792 |
Rmeas | 0.049 | 0.029 | 3.011 |
Total number of observations | 476912 | ||
Number of reflections | 69391 | 2715 | 10980 |
<I/σ(I)> | 17.78 | 70.13 | 0.67 |
Completeness [%] | 98.9 | 0.995 | 0.971 |
Redundancy | 6.865 | 7.25 | 6.87 |
CC(1/2) | 1.000 | 0.999 | 0.352 |
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 |