5Q5H
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 118)
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 | 2017-04-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.950, 57.090, 115.150 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.700 - 1.360 |
| R-factor | 0.2498 |
| Rwork | 0.248 |
| R-free | 0.28370 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.859 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 25.700 | 25.700 | 1.400 |
| High resolution limit [Å] | 1.360 | 6.080 | 1.360 |
| Rmerge | 0.124 | 0.120 | 1.456 |
| Rmeas | 0.136 | 0.131 | 1.730 |
| Rpim | 0.057 | 0.052 | 0.913 |
| Total number of observations | 319664 | 5577 | 14687 |
| Number of reflections | 70147 | ||
| <I/σ(I)> | 6.4 | 22.5 | 0.8 |
| Completeness [%] | 94.8 | 98.6 | 85.3 |
| Redundancy | 4.6 | 6 | 3.2 |
| CC(1/2) | 0.994 | 0.992 | 0.564 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
