5Q39
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 37)
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 | 51.729, 57.067, 115.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.770 - 1.700 |
| R-factor | 0.1853 |
| Rwork | 0.183 |
| R-free | 0.22110 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.871 |
| 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] | 28.770 | 28.770 | 1.740 |
| High resolution limit [Å] | 1.700 | 7.580 | 1.700 |
| Rmerge | 0.067 | 0.024 | 0.891 |
| Rmeas | 0.073 | 0.026 | 0.975 |
| Rpim | 0.028 | 0.010 | 0.392 |
| Total number of observations | 250571 | 3109 | 16809 |
| Number of reflections | 38533 | ||
| <I/σ(I)> | 18.8 | 64.9 | 2 |
| Completeness [%] | 99.8 | 98.3 | 97.9 |
| Redundancy | 6.5 | 6.1 | 6.1 |
| CC(1/2) | 0.999 | 0.999 | 0.726 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
