5Q3Z
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 63)
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 | 2016-09-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.570, 56.950, 114.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.950 - 1.840 |
R-factor | 0.1819 |
Rwork | 0.179 |
R-free | 0.23020 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.020 |
RMSD bond angle | 1.894 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.27) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 56.950 | 56.950 | 1.890 |
High resolution limit [Å] | 1.840 | 8.230 | 1.840 |
Rmerge | 0.133 | 0.037 | 1.214 |
Rmeas | 0.145 | 0.041 | 1.317 |
Rpim | 0.057 | 0.017 | 0.506 |
Total number of observations | 193870 | 2407 | 14601 |
Number of reflections | 30096 | ||
<I/σ(I)> | 12.5 | 43.2 | 1.7 |
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 6.4 | 5.9 | 6.8 |
CC(1/2) | 0.997 | 0.998 | 0.599 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |