5Q6H
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 154)
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 | 2017-04-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.890, 56.969, 114.890 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.850 - 1.420 |
| R-factor | 0.2143 |
| Rwork | 0.213 |
| R-free | 0.24650 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.994 |
| 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] | 51.850 | 51.850 | 1.460 |
| High resolution limit [Å] | 1.420 | 6.350 | 1.420 |
| Rmerge | 0.127 | 0.205 | 1.448 |
| Rmeas | 0.139 | 0.223 | 1.606 |
| Rpim | 0.054 | 0.088 | 0.686 |
| Total number of observations | 409950 | 5121 | 25769 |
| Number of reflections | 65124 | ||
| <I/σ(I)> | 7.3 | 16.3 | 1.2 |
| Completeness [%] | 100.0 | 99.9 | 99.9 |
| Redundancy | 6.3 | 6 | 5.4 |
| CC(1/2) | 0.983 | 0.961 | 0.546 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
