5Q2H
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 9)
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 | 52.240, 57.400, 114.940 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.470 - 1.720 |
| R-factor | 0.2353 |
| Rwork | 0.233 |
| R-free | 0.27740 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.840 |
| 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] | 57.470 | 57.470 | 1.760 |
| High resolution limit [Å] | 1.720 | 7.690 | 1.720 |
| Rmerge | 0.107 | 0.035 | 1.432 |
| Rmeas | 0.117 | 0.038 | 1.565 |
| Rpim | 0.047 | 0.015 | 0.624 |
| Total number of observations | 232756 | 3008 | 16865 |
| Number of reflections | 36244 | ||
| <I/σ(I)> | 12.4 | 40.3 | 1.4 |
| Completeness [%] | 96.5 | 99.9 | 100 |
| Redundancy | 6.4 | 6 | 6.2 |
| CC(1/2) | 0.996 | 0.998 | 0.546 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
