5Q8X
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 243)
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 | 51.949, 56.880, 115.036 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.880 - 1.230 |
| R-factor | 0.2078 |
| Rwork | 0.206 |
| R-free | 0.23250 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.190 |
| 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] | 56.880 | 56.880 | 1.260 |
| High resolution limit [Å] | 1.230 | 5.500 | 1.230 |
| Rmerge | 0.051 | 0.044 | 0.981 |
| Rmeas | 0.056 | 0.048 | 1.146 |
| Rpim | 0.022 | 0.019 | 0.582 |
| Total number of observations | 559404 | 7450 | 26246 |
| Number of reflections | 99377 | ||
| <I/σ(I)> | 11.7 | 37.8 | 1.2 |
| Completeness [%] | 99.7 | 99.9 | 97.7 |
| Redundancy | 5.6 | 5.8 | 3.7 |
| CC(1/2) | 0.999 | 0.997 | 0.568 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
