5Q74
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 177)
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 | 52.125, 57.088, 115.290 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.110 - 1.210 |
R-factor | 0.2176 |
Rwork | 0.217 |
R-free | 0.23750 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.026 |
RMSD bond angle | 2.245 |
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] | 52.110 | 52.110 | 1.240 |
High resolution limit [Å] | 1.210 | 5.410 | 1.210 |
Rmerge | 0.055 | 0.048 | 0.874 |
Rmeas | 0.060 | 0.053 | 1.024 |
Rpim | 0.024 | 0.022 | 0.527 |
Total number of observations | 580392 | 7895 | 25361 |
Number of reflections | 103558 | ||
<I/σ(I)> | 11.3 | 36 | 1.3 |
Completeness [%] | 98.2 | 99.8 | 90.4 |
Redundancy | 5.6 | 5.8 | 3.6 |
CC(1/2) | 0.997 | 0.986 | 0.651 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |