5Q40
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 64)
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 | 51.783, 56.839, 114.421 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.610 - 2.040 |
| R-factor | 0.1762 |
| Rwork | 0.173 |
| R-free | 0.22660 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.750 |
| 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] | 28.610 | 28.610 | 2.090 |
| High resolution limit [Å] | 2.040 | 9.120 | 2.040 |
| Rmerge | 0.104 | 0.039 | 0.799 |
| Rmeas | 0.113 | 0.043 | 0.871 |
| Rpim | 0.045 | 0.017 | 0.341 |
| Total number of observations | 140596 | 1666 | 9955 |
| Number of reflections | 22202 | ||
| <I/σ(I)> | 12.8 | 38.3 | 2.2 |
| Completeness [%] | 99.7 | 96.9 | 97.4 |
| Redundancy | 6.3 | 5.7 | 6.3 |
| CC(1/2) | 0.998 | 0.999 | 0.727 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
