5Q82
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 211)
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 | 2017-04-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.904, 56.894, 115.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 56.900 - 1.200 |
R-factor | 0.2044 |
Rwork | 0.203 |
R-free | 0.22440 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.028 |
RMSD bond angle | 2.289 |
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] | 56.900 | 56.900 | 1.230 |
High resolution limit [Å] | 1.200 | 5.370 | 1.200 |
Rmerge | 0.052 | 0.041 | 0.881 |
Rmeas | 0.057 | 0.045 | 1.054 |
Rpim | 0.023 | 0.018 | 0.563 |
Total number of observations | 579080 | 7987 | 22864 |
Number of reflections | 106132 | ||
<I/σ(I)> | 11.5 | 35.7 | 1.3 |
Completeness [%] | 99.0 | 99.9 | 92 |
Redundancy | 5.5 | 5.8 | 3.2 |
CC(1/2) | 0.999 | 0.997 | 0.559 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |