5QZ6
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 21
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX IV BEAMLINE BioMAX |
Synchrotron site | MAX IV |
Beamline | BioMAX |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-22 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.827 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 88.453, 82.010, 93.699 |
Unit cell angles | 90.00, 108.46, 90.00 |
Refinement procedure
Resolution | 44.660 - 1.320 |
R-factor | 0.2236 |
Rwork | 0.223 |
R-free | 0.22362 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.011 |
RMSD bond angle | 1.643 |
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] | 44.660 | 50.000 | 1.400 |
High resolution limit [Å] | 1.320 | 3.940 | 1.320 |
Rmerge | 0.061 | 0.048 | 3.058 |
Rmeas | 0.066 | 0.052 | 3.315 |
Total number of observations | 1023877 | ||
Number of reflections | 140271 | 5676 | 23829 |
<I/σ(I)> | 10.25 | 38.75 | 0.27 |
Completeness [%] | 99.8 | 0.992 | 0.994 |
Redundancy | 6.89 | 6.91 | 6.7 |
CC(1/2) | 0.998 | 0.997 | 0.246 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 19% (w/v) Peg 4000, 3% (v/v) DMSO, 0.1M Tris-HCl pH 8.5, 0.2M Li2SO4 |