5R0Q
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 04, 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 | 88.061, 81.616, 92.250 |
Unit cell angles | 90.00, 108.10, 90.00 |
Refinement procedure
Resolution | 23.290 - 1.910 |
R-factor | 0.2266 |
Rwork | 0.224 |
R-free | 0.28360 |
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 | 2.030 |
High resolution limit [Å] | 1.910 | 5.690 | 1.910 |
Rmerge | 0.098 | 0.040 | 2.348 |
Rmeas | 0.106 | 0.043 | 2.552 |
Total number of observations | 321576 | ||
Number of reflections | 47659 | 1881 | 7453 |
<I/σ(I)> | 11.03 | 46.34 | 0.77 |
Completeness [%] | 99.3 | 0.991 | 0.964 |
Redundancy | 6.732 | 7.29 | 6.22 |
CC(1/2) | 0.999 | 0.999 | 0.383 |
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 |