5Q89
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 218)
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 | 51.860, 56.900, 114.770 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.870 - 1.910 |
| R-factor | 0.1893 |
| Rwork | 0.186 |
| R-free | 0.24420 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.771 |
| 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] | 31.870 | 31.870 | 1.960 |
| High resolution limit [Å] | 1.910 | 8.540 | 1.910 |
| Rmerge | 0.146 | 0.040 | 1.633 |
| Rmeas | 0.159 | 0.043 | 1.773 |
| Rpim | 0.063 | 0.017 | 0.684 |
| Total number of observations | 173419 | 2100 | 13105 |
| Number of reflections | 27114 | ||
| <I/σ(I)> | 9.6 | 35.2 | 1.2 |
| Completeness [%] | 99.9 | 98.5 | 100 |
| Redundancy | 6.4 | 5.9 | 6.7 |
| CC(1/2) | 0.997 | 0.999 | 0.492 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
