5Q3V
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 59)
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 | 51.830, 57.220, 115.170 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.960 - 1.520 |
| R-factor | 0.2056 |
| Rwork | 0.204 |
| R-free | 0.23650 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.907 |
| 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] | 31.960 | 31.960 | 1.560 |
| High resolution limit [Å] | 1.520 | 6.800 | 1.520 |
| Rmerge | 0.111 | 0.044 | 1.536 |
| Rmeas | 0.121 | 0.048 | 1.665 |
| Rpim | 0.047 | 0.019 | 0.638 |
| Total number of observations | 347016 | 4107 | 25974 |
| Number of reflections | 53530 | ||
| <I/σ(I)> | 9.4 | 31.8 | 1.1 |
| Completeness [%] | 99.9 | 99.2 | 99.9 |
| Redundancy | 6.5 | 5.9 | 6.7 |
| CC(1/2) | 0.998 | 0.999 | 0.667 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
