5Q3Q
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 54)
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 | 2016-09-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.900, 56.960, 114.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.960 - 1.390 |
| R-factor | 0.1936 |
| Rwork | 0.192 |
| R-free | 0.21730 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.232 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 56.960 | 56.960 | 1.430 |
| High resolution limit [Å] | 1.390 | 6.220 | 1.390 |
| Rmerge | 0.071 | 0.031 | 1.480 |
| Rmeas | 0.077 | 0.034 | 1.643 |
| Rpim | 0.030 | 0.014 | 0.702 |
| Total number of observations | 441758 | 5468 | 27044 |
| Number of reflections | 69126 | ||
| <I/σ(I)> | 13.6 | 47.7 | 1.1 |
| Completeness [%] | 99.7 | 99.6 | 99.2 |
| Redundancy | 6.4 | 6.1 | 5.4 |
| CC(1/2) | 0.999 | 0.998 | 0.477 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
