5Q46
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 71)
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 | 2016-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.680, 57.110, 114.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.830 - 2.010 |
| R-factor | 0.2151 |
| Rwork | 0.212 |
| R-free | 0.28160 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.589 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.830 | 31.830 | 2.060 |
| High resolution limit [Å] | 2.010 | 8.990 | 2.010 |
| Rmerge | 0.169 | 0.044 | 1.604 |
| Rmeas | 0.185 | 0.048 | 1.741 |
| Rpim | 0.073 | 0.019 | 0.669 |
| Total number of observations | 147208 | 1800 | 11459 |
| Number of reflections | 23261 | ||
| <I/σ(I)> | 7.1 | 28.6 | 1.1 |
| Completeness [%] | 99.9 | 98.1 | 100 |
| Redundancy | 6.3 | 5.8 | 6.7 |
| CC(1/2) | 0.996 | 0.997 | 0.564 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
