5Q3B
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 39)
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 | 52.068, 57.369, 112.158 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.680 - 2.520 |
| R-factor | 0.2584 |
| Rwork | 0.253 |
| R-free | 0.35700 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.455 |
| 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] | 28.680 | 28.680 | 2.590 |
| High resolution limit [Å] | 2.520 | 11.290 | 2.520 |
| Rmerge | 0.146 | 0.033 | 1.131 |
| Rmeas | 0.159 | 0.036 | 1.225 |
| Rpim | 0.062 | 0.015 | 0.466 |
| Total number of observations | 76824 | 858 | 5565 |
| Number of reflections | 11832 | ||
| <I/σ(I)> | 11.5 | 40 | 1.7 |
| Completeness [%] | 99.8 | 94 | 97.9 |
| Redundancy | 6.5 | 5.5 | 6.6 |
| CC(1/2) | 0.996 | 0.999 | 0.690 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
