5QZ5
PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 20
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 | 88.415, 81.798, 93.285 |
Unit cell angles | 90.00, 108.17, 90.00 |
Refinement procedure
Resolution | 44.350 - 1.510 |
R-factor | 0.2179 |
Rwork | 0.217 |
R-free | 0.21787 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.010 |
RMSD bond angle | 1.540 |
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] | 44.350 | 50.000 | 1.600 |
High resolution limit [Å] | 1.510 | 4.490 | 1.500 |
Rmerge | 0.063 | 0.044 | 2.190 |
Rmeas | 0.068 | 0.048 | 2.365 |
Total number of observations | 673367 | ||
Number of reflections | 93337 | 3824 | 15187 |
<I/σ(I)> | 11.65 | 38.99 | 0.64 |
Completeness [%] | 98.3 | 0.99 | 0.946 |
Redundancy | 6.853 | 6.64 | 6.49 |
CC(1/2) | 0.999 | 0.998 | 0.421 |
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 |