5Q2E
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 6)
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 | 52.261, 57.468, 114.574 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.270 - 1.500 |
| R-factor | 0.2528 |
| Rwork | 0.251 |
| R-free | 0.29110 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.889 |
| 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] | 52.270 | 52.270 | 1.540 |
| High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
| Rmerge | 0.078 | 0.028 | 1.411 |
| Rmeas | 0.085 | 0.031 | 1.536 |
| Rpim | 0.035 | 0.012 | 0.602 |
| Total number of observations | 352020 | 4494 | 25516 |
| Number of reflections | 55239 | ||
| <I/σ(I)> | 8.6 | 28.2 | 1.1 |
| Completeness [%] | 98.7 | 99.9 | 97.7 |
| Redundancy | 6.4 | 6.1 | 6.4 |
| CC(1/2) | 0.995 | 0.999 | 0.551 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
