5Q4G
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 81)
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 | 52.209, 57.550, 115.214 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.210 - 1.750 |
R-factor | 0.2026 |
Rwork | 0.200 |
R-free | 0.24940 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.018 |
RMSD bond angle | 1.804 |
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] | 52.210 | 52.210 | 1.840 |
High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
Rmerge | 0.064 | 0.038 | 0.719 |
Rmeas | 0.070 | 0.042 | 0.783 |
Rpim | 0.027 | 0.017 | 0.306 |
Total number of observations | 231834 | 7467 | 33200 |
Number of reflections | 35422 | ||
<I/σ(I)> | 15.3 | 41.3 | 2.3 |
Completeness [%] | 98.7 | 99.8 | 100 |
Redundancy | 6.5 | 5.9 | 6.5 |
CC(1/2) | 0.999 | 0.999 | 0.854 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |