5Q6N
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 160)
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, 57.160, 114.810 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.490 - 1.520 |
| R-factor | 0.1979 |
| Rwork | 0.196 |
| R-free | 0.23320 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.006 |
| 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] | 38.490 | 38.490 | 1.560 |
| High resolution limit [Å] | 1.520 | 6.800 | 1.520 |
| Rmerge | 0.114 | 0.093 | 1.918 |
| Rmeas | 0.124 | 0.101 | 2.107 |
| Rpim | 0.049 | 0.039 | 0.859 |
| Total number of observations | 318835 | 4248 | 22419 |
| Number of reflections | 53152 | ||
| <I/σ(I)> | 8.5 | 21.4 | 1 |
| Completeness [%] | 99.7 | 99.5 | 99.6 |
| Redundancy | 6 | 6.1 | 5.8 |
| CC(1/2) | 0.994 | 0.989 | 0.481 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
