5R17
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 22, 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 | 88.872, 82.355, 92.570 |
Unit cell angles | 90.00, 107.89, 90.00 |
Refinement procedure
Resolution | 23.420 - 1.870 |
R-factor | 0.2447 |
Rwork | 0.242 |
R-free | 0.29620 |
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] | 23.420 | 50.000 | 1.980 |
High resolution limit [Å] | 1.870 | 5.570 | 1.870 |
Rmerge | 0.059 | 0.027 | 2.594 |
Rmeas | 0.064 | 0.029 | 2.808 |
Total number of observations | 355152 | ||
Number of reflections | 52469 | 2043 | 8383 |
<I/σ(I)> | 15.68 | 63.55 | 0.75 |
Completeness [%] | 99.7 | 0.993 | 0.992 |
Redundancy | 6.76 | 7.25 | 6.69 |
CC(1/2) | 0.999 | 0.999 | 0.374 |
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 |