5Q9A
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 256)
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 | 51.600, 56.875, 114.683 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.590 - 1.670 |
| R-factor | 0.1994 |
| Rwork | 0.197 |
| R-free | 0.24510 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.836 |
| 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] | 51.590 | 51.590 | 1.710 |
| High resolution limit [Å] | 1.670 | 7.470 | 1.670 |
| Rmerge | 0.073 | 0.036 | 1.551 |
| Rmeas | 0.079 | 0.040 | 1.691 |
| Rpim | 0.031 | 0.016 | 0.666 |
| Total number of observations | 252309 | 3284 | 18226 |
| Number of reflections | 39987 | ||
| <I/σ(I)> | 10.3 | 39.2 | 1.1 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 6.3 | 6.1 | 6.2 |
| CC(1/2) | 0.999 | 0.998 | 0.535 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
