5Q8J
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 229)
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 | 51.820, 57.680, 114.590 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.220 - 1.790 |
| R-factor | 0.2782 |
| Rwork | 0.275 |
| R-free | 0.33470 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.499 |
| 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] | 47.220 | 47.220 | 1.840 |
| High resolution limit [Å] | 1.790 | 8.010 | 1.790 |
| Rmerge | 0.108 | 0.034 | 2.228 |
| Rmeas | 0.117 | 0.038 | 2.429 |
| Rpim | 0.046 | 0.015 | 0.957 |
| Total number of observations | 213796 | 2606 | 15267 |
| Number of reflections | 33177 | ||
| <I/σ(I)> | 9.7 | 40.9 | 0.8 |
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 6.4 | 5.8 | 6.3 |
| CC(1/2) | 0.998 | 0.998 | 0.557 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
