5Q4O
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 89)
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 | 2016-10-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.860, 57.350, 115.140 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.570 - 1.830 |
| R-factor | 0.243 |
| Rwork | 0.240 |
| R-free | 0.30430 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.688 |
| 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] | 57.570 | 57.570 | 1.880 |
| High resolution limit [Å] | 1.830 | 8.180 | 1.830 |
| Rmerge | 0.203 | 0.057 | 2.067 |
| Rmeas | 0.223 | 0.063 | 2.239 |
| Rpim | 0.090 | 0.026 | 0.852 |
| Total number of observations | 192862 | 2430 | 15312 |
| Number of reflections | 31025 | ||
| <I/σ(I)> | 9.2 | 40.8 | 0.8 |
| Completeness [%] | 99.8 | 99.4 | 99.9 |
| Redundancy | 6.2 | 5.8 | 6.8 |
| CC(1/2) | 0.992 | 0.995 | 0.544 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
