5Q8Q
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 236)
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 | 51.700, 57.740, 114.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.620 - 1.890 |
| R-factor | 0.2824 |
| Rwork | 0.279 |
| R-free | 0.34980 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.531 |
| 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] | 40.620 | 40.620 | 1.940 |
| High resolution limit [Å] | 1.890 | 8.450 | 1.890 |
| Rmerge | 0.224 | 0.079 | 1.931 |
| Rmeas | 0.245 | 0.087 | 2.093 |
| Rpim | 0.097 | 0.035 | 0.802 |
| Total number of observations | 179879 | 2160 | 13770 |
| Number of reflections | 28160 | ||
| <I/σ(I)> | 5.1 | 16.4 | 1 |
| Completeness [%] | 99.9 | 99.5 | 100 |
| Redundancy | 6.4 | 5.7 | 6.7 |
| CC(1/2) | 0.989 | 0.994 | 0.592 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
