5Q2O
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 16)
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 | 2016-09-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.034, 58.088, 114.835 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.040 - 1.750 |
| R-factor | 0.2342 |
| Rwork | 0.232 |
| R-free | 0.28080 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.883 |
| 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] | 29.040 | 29.040 | 1.800 |
| High resolution limit [Å] | 1.750 | 7.830 | 1.750 |
| Rmerge | 0.043 | 0.021 | 0.858 |
| Rmeas | 0.047 | 0.023 | 0.935 |
| Rpim | 0.018 | 0.009 | 0.367 |
| Total number of observations | 235075 | 2760 | 16188 |
| Number of reflections | 35854 | ||
| <I/σ(I)> | 22.3 | 74.2 | 2.1 |
| Completeness [%] | 99.8 | 97.3 | 99 |
| Redundancy | 6.6 | 6 | 6.3 |
| CC(1/2) | 1.000 | 1.000 | 0.808 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
