5Q97
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 253)
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 | 51.780, 57.380, 115.090 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.750 - 1.970 |
R-factor | 0.1857 |
Rwork | 0.183 |
R-free | 0.23680 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.016 |
RMSD bond angle | 1.775 |
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] | 19.750 | 19.750 | 2.020 |
High resolution limit [Å] | 1.970 | 8.810 | 1.970 |
Rmerge | 0.186 | 0.043 | 1.784 |
Rmeas | 0.202 | 0.047 | 1.933 |
Rpim | 0.078 | 0.018 | 0.737 |
Total number of observations | 163246 | 1853 | 12111 |
Number of reflections | 24967 | ||
<I/σ(I)> | 7.3 | 29.3 | 1 |
Completeness [%] | 99.9 | 91.7 | 99.9 |
Redundancy | 6.5 | 6 | 6.8 |
CC(1/2) | 0.995 | 0.998 | 0.619 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |