5R1S
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 42, 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 | 88.524, 82.679, 92.376 |
Unit cell angles | 90.00, 107.65, 90.00 |
Refinement procedure
Resolution | 22.510 - 2.050 |
R-factor | 0.2436 |
Rwork | 0.240 |
R-free | 0.30710 |
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] | 22.510 | 50.000 | 2.170 |
High resolution limit [Å] | 2.050 | 6.090 | 2.050 |
Rmerge | 0.081 | 0.030 | 2.208 |
Rmeas | 0.088 | 0.032 | 2.419 |
Total number of observations | 273531 | ||
Number of reflections | 39867 | 1567 | 6346 |
<I/σ(I)> | 13.65 | 56.46 | 0.71 |
Completeness [%] | 99.6 | 0.991 | 0.985 |
Redundancy | 6.854 | 7.2 | 5.95 |
CC(1/2) | 0.999 | 0.999 | 0.264 |
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 |