5Q57
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 108)
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 | 51.760, 57.230, 115.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.520 - 1.650 |
R-factor | 0.1892 |
Rwork | 0.187 |
R-free | 0.23160 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.020 |
RMSD bond angle | 1.888 |
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] | 57.520 | 57.520 | 1.690 |
High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
Rmerge | 0.069 | 0.019 | 1.754 |
Rmeas | 0.075 | 0.021 | 1.904 |
Rpim | 0.029 | 0.008 | 0.734 |
Total number of observations | 273215 | 3355 | 20041 |
Number of reflections | 41970 | ||
<I/σ(I)> | 16.2 | 72.9 | 1.1 |
Completeness [%] | 100.0 | 99.8 | 99.9 |
Redundancy | 6.5 | 6 | 6.6 |
CC(1/2) | 0.999 | 1.000 | 0.587 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |