5Q6O
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 161)
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 | 51.818, 56.998, 114.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.830 - 1.400 |
R-factor | 0.2067 |
Rwork | 0.205 |
R-free | 0.23430 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.024 |
RMSD bond angle | 2.095 |
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] | 51.830 | 51.830 | 1.440 |
High resolution limit [Å] | 1.400 | 6.260 | 1.400 |
Rmerge | 0.056 | 0.023 | 1.487 |
Rmeas | 0.061 | 0.025 | 1.657 |
Rpim | 0.024 | 0.010 | 0.723 |
Total number of observations | 420213 | 5294 | 25663 |
Number of reflections | 67893 | ||
<I/σ(I)> | 12.2 | 49.2 | 1 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 6.2 | 6 | 5.2 |
CC(1/2) | 1.000 | 0.999 | 0.526 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |