5Q3S
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 56)
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 | 2016-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.640, 57.370, 115.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.380 - 1.720 |
| R-factor | 0.1866 |
| Rwork | 0.184 |
| R-free | 0.22970 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.835 |
| 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] | 38.380 | 38.380 | 1.760 |
| High resolution limit [Å] | 1.720 | 7.690 | 1.720 |
| Rmerge | 0.079 | 0.018 | 1.425 |
| Rmeas | 0.086 | 0.020 | 1.562 |
| Rpim | 0.034 | 0.008 | 0.633 |
| Total number of observations | 237362 | 2871 | 16095 |
| Number of reflections | 37138 | ||
| <I/σ(I)> | 16 | 73.1 | 1.3 |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 6.4 | 5.9 | 6 |
| CC(1/2) | 0.999 | 1.000 | 0.526 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
