5Q4A
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 75)
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 | 52.270, 57.180, 115.540 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.640 - 1.830 |
| R-factor | 0.2216 |
| Rwork | 0.219 |
| R-free | 0.27670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.752 |
| 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] | 40.640 | 40.640 | 1.880 |
| High resolution limit [Å] | 1.830 | 8.180 | 1.830 |
| Rmerge | 0.110 | 0.021 | 1.608 |
| Rmeas | 0.122 | 0.023 | 1.746 |
| Rpim | 0.050 | 0.009 | 0.674 |
| Total number of observations | 178608 | 2429 | 15052 |
| Number of reflections | 30384 | ||
| <I/σ(I)> | 14.2 | 57.8 | 1.3 |
| Completeness [%] | 97.0 | 99.4 | 100 |
| Redundancy | 5.9 | 5.8 | 6.6 |
| CC(1/2) | 0.996 | 1.000 | 0.530 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
