5Q7V
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 204)
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 | 52.010, 57.000, 115.070 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 57.000 - 1.620 |
R-factor | 0.2812 |
Rwork | 0.279 |
R-free | 0.32750 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.018 |
RMSD bond angle | 1.930 |
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] | 57.000 | 57.000 | 1.660 |
High resolution limit [Å] | 1.620 | 7.240 | 1.620 |
Rmerge | 0.158 | 0.057 | 1.413 |
Rmeas | 0.175 | 0.062 | 1.540 |
Rpim | 0.074 | 0.024 | 0.605 |
Total number of observations | 255380 | 3584 | 20858 |
Number of reflections | 44236 | ||
<I/σ(I)> | 12.3 | 46.7 | 1.3 |
Completeness [%] | 99.8 | 99.9 | 99.9 |
Redundancy | 5.8 | 6.1 | 6.5 |
CC(1/2) | 0.992 | 0.998 | 0.494 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |