5Q4S
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 93)
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 | 2016-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.880, 57.640, 114.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.280 - 1.720 |
| R-factor | 0.2466 |
| Rwork | 0.244 |
| R-free | 0.29690 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.618 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.280 | 47.280 | 1.760 |
| High resolution limit [Å] | 1.720 | 7.690 | 1.720 |
| Rmerge | 0.082 | 0.018 | 2.018 |
| Rmeas | 0.089 | 0.020 | 2.201 |
| Rpim | 0.034 | 0.008 | 0.865 |
| Total number of observations | 239157 | 3001 | 16462 |
| Number of reflections | 36496 | ||
| <I/σ(I)> | 14.3 | 72.3 | 0.8 |
| Completeness [%] | 97.9 | 99.2 | 96.6 |
| Redundancy | 6.6 | 6.1 | 6.3 |
| CC(1/2) | 0.999 | 1.000 | 0.528 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
