5Q2A
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 1)
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 | 52.260, 57.410, 115.310 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.410 - 1.500 |
| R-factor | 0.2194 |
| Rwork | 0.218 |
| R-free | 0.25090 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.043 |
| 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] | 57.410 | 57.410 | 1.540 |
| High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
| Rmerge | 0.054 | 0.026 | 1.349 |
| Rmeas | 0.059 | 0.028 | 1.468 |
| Rpim | 0.023 | 0.011 | 0.575 |
| Total number of observations | 361527 | 4409 | 26600 |
| Number of reflections | 55776 | ||
| <I/σ(I)> | 17.7 | 60 | 1.5 |
| Completeness [%] | 98.9 | 99.7 | 100 |
| Redundancy | 6.5 | 5.9 | 6.4 |
| CC(1/2) | 0.999 | 0.999 | 0.622 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
