5R1A
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 25, 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 | 88.891, 82.466, 92.522 |
Unit cell angles | 90.00, 107.84, 90.00 |
Refinement procedure
Resolution | 23.480 - 1.730 |
R-factor | 0.2028 |
Rwork | 0.201 |
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] | 23.480 | 50.000 | 1.830 |
High resolution limit [Å] | 1.730 | 5.150 | 1.730 |
Rmerge | 0.045 | 0.025 | 2.564 |
Rmeas | 0.049 | 0.026 | 2.773 |
Total number of observations | 453619 | ||
Number of reflections | 66408 | 2591 | 10433 |
<I/σ(I)> | 18.84 | 76.2 | 0.68 |
Completeness [%] | 99.4 | 0.995 | 0.969 |
Redundancy | 6.82 | 7.31 | 6.7 |
CC(1/2) | 1.000 | 0.999 | 0.366 |
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 |