5Q72
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 175)
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 | 2017-04-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.177, 57.153, 115.384 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.180 - 1.310 |
| R-factor | 0.2254 |
| Rwork | 0.224 |
| R-free | 0.24930 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.173 |
| 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] | 52.180 | 52.180 | 1.340 |
| High resolution limit [Å] | 1.310 | 5.860 | 1.310 |
| Rmerge | 0.054 | 0.040 | 1.056 |
| Rmeas | 0.060 | 0.043 | 1.218 |
| Rpim | 0.024 | 0.017 | 0.595 |
| Total number of observations | 484933 | 6287 | 23941 |
| Number of reflections | 83691 | ||
| <I/σ(I)> | 10.5 | 38.7 | 1 |
| Completeness [%] | 99.9 | 99.9 | 98.4 |
| Redundancy | 5.8 | 5.8 | 4 |
| CC(1/2) | 0.999 | 0.998 | 0.622 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
