5Q5O
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 125)
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 | 52.140, 57.890, 114.870 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.070 - 2.070 |
| R-factor | 0.2285 |
| Rwork | 0.224 |
| R-free | 0.31530 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.513 |
| 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] | 28.070 | 28.070 | 2.120 |
| High resolution limit [Å] | 2.070 | 9.260 | 2.070 |
| Rmerge | 0.069 | 0.034 | 1.628 |
| Rmeas | 0.076 | 0.037 | 1.764 |
| Rpim | 0.029 | 0.014 | 0.675 |
| Total number of observations | 142520 | 1681 | 10444 |
| Number of reflections | 21886 | ||
| <I/σ(I)> | 13 | 52 | 1.3 |
| Completeness [%] | 99.9 | 96.8 | 100 |
| Redundancy | 6.5 | 5.8 | 6.7 |
| CC(1/2) | 0.999 | 0.999 | 0.712 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
