5Q5P
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 126)
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 | 51.870, 56.918, 114.960 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.880 - 1.580 |
| R-factor | 0.2206 |
| Rwork | 0.219 |
| R-free | 0.25860 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.820 |
| 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] | 56.880 | 56.880 | 1.620 |
| High resolution limit [Å] | 1.580 | 7.070 | 1.580 |
| Rmerge | 0.132 | 0.100 | 1.618 |
| Rmeas | 0.144 | 0.110 | 1.756 |
| Rpim | 0.057 | 0.045 | 0.677 |
| Total number of observations | 302074 | 3844 | 22730 |
| Number of reflections | 47472 | ||
| <I/σ(I)> | 6 | 16.2 | 1.2 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 6.4 | 6.1 | 6.6 |
| CC(1/2) | 0.990 | 0.972 | 0.525 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
