5R1H
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 32, 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 | 88.999, 82.991, 92.165 |
Unit cell angles | 90.00, 107.57, 90.00 |
Refinement procedure
Resolution | 20.550 - 2.060 |
R-factor | 0.2705 |
Rwork | 0.268 |
R-free | 0.32040 |
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] | 20.550 | 50.000 | 2.180 |
High resolution limit [Å] | 2.060 | 6.120 | 2.060 |
Rmerge | 0.061 | 0.040 | 1.614 |
Rmeas | 0.066 | 0.044 | 1.767 |
Total number of observations | 272435 | ||
Number of reflections | 39245 | 1544 | 6259 |
<I/σ(I)> | 15.19 | 48.2 | 0.9 |
Completeness [%] | 98.8 | 0.989 | 0.974 |
Redundancy | 6.934 | 7.14 | 5.98 |
CC(1/2) | 0.999 | 0.999 | 0.358 |
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 |