5Q9E
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 260)
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 | 51.931, 56.964, 114.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.930 - 1.450 |
R-factor | 0.2064 |
Rwork | 0.205 |
R-free | 0.23300 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.022 |
RMSD bond angle | 1.984 |
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] | 51.930 | 51.930 | 1.490 |
High resolution limit [Å] | 1.450 | 6.480 | 1.450 |
Rmerge | 0.064 | 0.028 | 1.446 |
Rmeas | 0.069 | 0.030 | 1.596 |
Rpim | 0.027 | 0.012 | 0.664 |
Total number of observations | 388464 | 4844 | 25213 |
Number of reflections | 61295 | ||
<I/σ(I)> | 11 | 40.5 | 1.1 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 6.3 | 6.1 | 5.6 |
CC(1/2) | 0.999 | 0.998 | 0.525 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |