5Q8M
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 232)
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 | 51.709, 57.182, 114.993 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.490 - 1.710 |
| R-factor | 0.2019 |
| Rwork | 0.200 |
| R-free | 0.24530 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.854 |
| 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] | 57.490 | 57.490 | 1.750 |
| High resolution limit [Å] | 1.710 | 7.650 | 1.710 |
| Rmerge | 0.082 | 0.024 | 1.578 |
| Rmeas | 0.089 | 0.026 | 1.733 |
| Rpim | 0.035 | 0.010 | 0.709 |
| Total number of observations | 236568 | 3055 | 16067 |
| Number of reflections | 37745 | ||
| <I/σ(I)> | 10.8 | 59.6 | 1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 6.3 | 6 | 5.8 |
| CC(1/2) | 0.999 | 1.000 | 0.535 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
