5Q4W
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 97)
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 | 51.710, 57.530, 114.230 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.710 - 1.800 |
| R-factor | 0.2583 |
| Rwork | 0.255 |
| R-free | 0.31360 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.557 |
| 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] | 51.710 | 51.710 | 1.850 |
| High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
| Rmerge | 0.105 | 0.028 | 1.986 |
| Rmeas | 0.115 | 0.031 | 2.175 |
| Rpim | 0.045 | 0.013 | 0.874 |
| Total number of observations | 203603 | 2563 | 13909 |
| Number of reflections | 32316 | ||
| <I/σ(I)> | 10.4 | 39.9 | 1.1 |
| Completeness [%] | 99.9 | 99.3 | 99.9 |
| Redundancy | 6.3 | 5.9 | 6 |
| CC(1/2) | 0.998 | 0.999 | 0.543 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
