5Q8H
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 227)
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 | 2017-04-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.857, 58.143, 114.915 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.860 - 1.900 |
R-factor | 0.3122 |
Rwork | 0.309 |
R-free | 0.38010 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.012 |
RMSD bond angle | 1.541 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.860 | 40.860 | 1.950 |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.157 | 0.054 | 2.231 |
Rmeas | 0.171 | 0.059 | 2.417 |
Rpim | 0.067 | 0.023 | 0.922 |
Total number of observations | 178801 | 2263 | 13436 |
Number of reflections | 28192 | ||
<I/σ(I)> | 6.3 | 20.8 | 1.2 |
Completeness [%] | 100.0 | 99.5 | 99.9 |
Redundancy | 6.3 | 6 | 6.6 |
CC(1/2) | 0.996 | 0.995 | 0.603 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |