5Q4C
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 77)
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 | 52.077, 57.531, 116.243 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.070 - 2.730 |
| R-factor | 0.2739 |
| Rwork | 0.271 |
| R-free | 0.33790 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.344 |
| 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] | 52.070 | 52.070 | 2.800 |
| High resolution limit [Å] | 2.730 | 12.210 | 2.730 |
| Rmerge | 1.151 | 0.093 | 1.920 |
| Rmeas | 1.286 | 0.103 | 2.134 |
| Rpim | 0.561 | 0.043 | 0.915 |
| Total number of observations | 55659 | 766 | 3708 |
| Number of reflections | 9800 | ||
| <I/σ(I)> | 4.8 | 11.8 | 1.3 |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 5.7 | 5.2 | 5.4 |
| CC(1/2) | 0.464 | 0.989 | 0.341 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
