5R0S
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 06, 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 | 88.863, 82.170, 92.840 |
Unit cell angles | 90.00, 108.15, 90.00 |
Refinement procedure
Resolution | 23.480 - 1.810 |
R-factor | 0.2686 |
Rwork | 0.267 |
R-free | 0.30610 |
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 | 1.920 |
High resolution limit [Å] | 1.810 | 5.390 | 1.810 |
Rmerge | 0.056 | 0.024 | 2.551 |
Rmeas | 0.060 | 0.026 | 2.761 |
Total number of observations | 394110 | ||
Number of reflections | 57841 | 2265 | 9186 |
<I/σ(I)> | 17.86 | 76.91 | 0.72 |
Completeness [%] | 99.6 | 0.993 | 0.983 |
Redundancy | 6.802 | 7.26 | 6.72 |
CC(1/2) | 1.000 | 1.000 | 0.396 |
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 |