5Q3F
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 43)
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 | 52.060, 57.120, 115.300 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.120 - 1.390 |
| R-factor | 0.1886 |
| Rwork | 0.187 |
| R-free | 0.21400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.027 |
| RMSD bond angle | 2.254 |
| 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] | 57.120 | 57.120 | 1.430 |
| High resolution limit [Å] | 1.390 | 6.220 | 1.390 |
| Rmerge | 0.088 | 0.058 | 1.013 |
| Rmeas | 0.096 | 0.064 | 1.150 |
| Rpim | 0.039 | 0.026 | 0.534 |
| Total number of observations | 404656 | 5366 | 22949 |
| Number of reflections | 69979 | ||
| <I/σ(I)> | 10.7 | 28.7 | 1.7 |
| Completeness [%] | 99.9 | 99.6 | 99.9 |
| Redundancy | 5.8 | 5.9 | 4.5 |
| CC(1/2) | 0.997 | 0.996 | 0.474 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
