5Q5K
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 121)
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 | 51.753, 56.907, 114.964 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.860 - 2.810 |
| R-factor | 0.1863 |
| Rwork | 0.182 |
| R-free | 0.27520 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.419 |
| 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] | 56.860 | 56.860 | 2.880 |
| High resolution limit [Å] | 2.810 | 12.570 | 2.810 |
| Rmerge | 0.468 | 0.104 | 2.718 |
| Rmeas | 0.510 | 0.115 | 2.951 |
| Rpim | 0.200 | 0.047 | 1.138 |
| Total number of observations | 54826 | 656 | 4237 |
| Number of reflections | 8759 | ||
| <I/σ(I)> | 5.1 | 8.4 | 2 |
| Completeness [%] | 100.0 | 99.4 | 100 |
| Redundancy | 6.3 | 5.2 | 6.6 |
| CC(1/2) | 0.966 | 0.995 | 0.535 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
