5Q3X
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 61)
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 | 51.820, 56.992, 114.936 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.730 - 1.380 |
| R-factor | 0.1803 |
| Rwork | 0.179 |
| R-free | 0.20260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.250 |
| 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] | 28.730 | 28.730 | 1.420 |
| High resolution limit [Å] | 1.380 | 6.170 | 1.380 |
| Rmerge | 0.051 | 0.036 | 0.701 |
| Rmeas | 0.055 | 0.039 | 0.781 |
| Rpim | 0.022 | 0.016 | 0.339 |
| Total number of observations | 449859 | 5483 | 26703 |
| Number of reflections | 70773 | ||
| <I/σ(I)> | 17.1 | 47.4 | 2.1 |
| Completeness [%] | 99.9 | 99 | 98.8 |
| Redundancy | 6.4 | 6 | 5.2 |
| CC(1/2) | 0.999 | 0.998 | 0.744 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
