5Q76
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 179)
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 | 52.069, 57.157, 115.198 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 115.200 - 1.280 |
| R-factor | 0.2175 |
| Rwork | 0.216 |
| R-free | 0.24200 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.122 |
| 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] | 115.200 | 115.200 | 1.310 |
| High resolution limit [Å] | 1.280 | 5.720 | 1.280 |
| Rmerge | 0.041 | 0.021 | 1.251 |
| Rmeas | 0.045 | 0.023 | 1.443 |
| Rpim | 0.018 | 0.009 | 0.707 |
| Total number of observations | 511815 | 6681 | 25699 |
| Number of reflections | 89126 | ||
| <I/σ(I)> | 13.3 | 53.1 | 1.1 |
| Completeness [%] | 99.8 | 99.8 | 98.6 |
| Redundancy | 5.7 | 5.8 | 4 |
| CC(1/2) | 1.000 | 1.000 | 0.523 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
