5Q2I
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 10)
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 | 52.020, 57.340, 115.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.030 - 2.330 |
| R-factor | 0.1919 |
| Rwork | 0.188 |
| R-free | 0.26820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.567 |
| 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] | 21.030 | 21.030 | 2.390 |
| High resolution limit [Å] | 2.330 | 10.420 | 2.330 |
| Rmerge | 0.184 | 0.039 | 1.719 |
| Rmeas | 0.200 | 0.042 | 1.864 |
| Rpim | 0.078 | 0.017 | 0.713 |
| Total number of observations | 100265 | 1076 | 7596 |
| Number of reflections | 15358 | ||
| <I/σ(I)> | 9.7 | 41.9 | 1.1 |
| Completeness [%] | 99.8 | 88.1 | 100 |
| Redundancy | 6.5 | 5.8 | 6.7 |
| CC(1/2) | 0.995 | 0.999 | 0.521 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
