5Q6B
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 148)
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 | 2017-04-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.562, 57.184, 114.827 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 114.830 - 2.620 |
| R-factor | 0.1888 |
| Rwork | 0.184 |
| R-free | 0.27260 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.479 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 114.830 | 114.830 | 2.760 |
| High resolution limit [Å] | 2.620 | 8.270 | 2.620 |
| Rmerge | 0.284 | 0.078 | 1.391 |
| Rmeas | 0.309 | 0.085 | 1.509 |
| Rpim | 0.121 | 0.034 | 0.580 |
| Total number of observations | 67149 | 2306 | 10003 |
| Number of reflections | 10771 | ||
| <I/σ(I)> | 8.5 | 18.9 | 2.6 |
| Completeness [%] | 99.9 | 99.9 | 99.9 |
| Redundancy | 6.2 | 5.7 | 6.6 |
| CC(1/2) | 0.988 | 0.996 | 0.582 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
