5Q84
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 213)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Detector technology | PIXEL |
Collection date | 2017-04-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.681, 56.837, 114.959 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.840 - 1.880 |
R-factor | 0.2004 |
Rwork | 0.197 |
R-free | 0.25870 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.017 |
RMSD bond angle | 1.801 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 56.840 | 56.840 | 1.930 |
High resolution limit [Å] | 1.880 | 8.410 | 1.880 |
Rmerge | 0.102 | 0.026 | 1.451 |
Rmeas | 0.111 | 0.028 | 1.573 |
Rpim | 0.043 | 0.011 | 0.601 |
Total number of observations | 181600 | 2296 | 13667 |
Number of reflections | 28337 | ||
<I/σ(I)> | 9.2 | 44.8 | 1.2 |
Completeness [%] | 100.0 | 99.8 | 99.9 |
Redundancy | 6.4 | 6 | 6.6 |
CC(1/2) | 0.999 | 0.999 | 0.574 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |