5Q3V
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 59)
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 | 51.830, 57.220, 115.170 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.960 - 1.520 |
R-factor | 0.2056 |
Rwork | 0.204 |
R-free | 0.23650 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.020 |
RMSD bond angle | 1.907 |
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] | 31.960 | 31.960 | 1.560 |
High resolution limit [Å] | 1.520 | 6.800 | 1.520 |
Rmerge | 0.111 | 0.044 | 1.536 |
Rmeas | 0.121 | 0.048 | 1.665 |
Rpim | 0.047 | 0.019 | 0.638 |
Total number of observations | 347016 | 4107 | 25974 |
Number of reflections | 53530 | ||
<I/σ(I)> | 9.4 | 31.8 | 1.1 |
Completeness [%] | 99.9 | 99.2 | 99.9 |
Redundancy | 6.5 | 5.9 | 6.7 |
CC(1/2) | 0.998 | 0.999 | 0.667 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |