5Q5R
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 128)
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 | 2017-04-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.021, 56.849, 114.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.990 - 1.390 |
R-factor | 0.2025 |
Rwork | 0.201 |
R-free | 0.22870 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5aho |
RMSD bond length | 0.025 |
RMSD bond angle | 2.187 |
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] | 51.990 | 51.990 | 1.430 |
High resolution limit [Å] | 1.390 | 6.220 | 1.390 |
Rmerge | 0.051 | 0.029 | 1.366 |
Rmeas | 0.055 | 0.032 | 1.521 |
Rpim | 0.022 | 0.013 | 0.662 |
Total number of observations | 431373 | 5456 | 26269 |
Number of reflections | 69360 | ||
<I/σ(I)> | 13.1 | 46.5 | 1.2 |
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 6.2 | 6 | 5.2 |
CC(1/2) | 0.999 | 0.999 | 0.488 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 298 | 30% PEG 1000, 0.1M MIB buffer |