5Q2S
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 20)
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 | 51.800, 57.090, 115.080 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.800 - 1.520 |
| R-factor | 0.2007 |
| Rwork | 0.199 |
| R-free | 0.23650 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.882 |
| 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] | 51.800 | 51.800 | 1.560 |
| High resolution limit [Å] | 1.520 | 6.800 | 1.520 |
| Rmerge | 0.061 | 0.027 | 1.447 |
| Rmeas | 0.066 | 0.030 | 1.569 |
| Rpim | 0.026 | 0.012 | 0.599 |
| Total number of observations | 348547 | 4199 | 26083 |
| Number of reflections | 53324 | ||
| <I/σ(I)> | 14.2 | 53.4 | 1.2 |
| Completeness [%] | 99.9 | 99.7 | 99.9 |
| Redundancy | 6.5 | 6 | 6.7 |
| CC(1/2) | 0.999 | 0.999 | 0.656 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
