5Q4Q
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 91)
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 | 52.220, 57.270, 115.110 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.770 - 1.420 |
| R-factor | 0.2026 |
| Rwork | 0.201 |
| R-free | 0.22630 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5aho |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.120 |
| 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] | 19.770 | 19.770 | 1.460 |
| High resolution limit [Å] | 1.420 | 6.350 | 1.420 |
| Rmerge | 0.055 | 0.031 | 1.532 |
| Rmeas | 0.060 | 0.034 | 1.694 |
| Rpim | 0.024 | 0.014 | 0.712 |
| Total number of observations | 426131 | 4976 | 27014 |
| Number of reflections | 65932 | ||
| <I/σ(I)> | 14.7 | 51.7 | 1.1 |
| Completeness [%] | 99.9 | 96.7 | 100 |
| Redundancy | 6.5 | 6 | 5.6 |
| CC(1/2) | 0.999 | 0.997 | 0.495 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |
