5QOR
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1203490773
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 | 2017-07-26 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.083, 60.392, 65.686 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.500 - 1.950 |
R-factor | 0.1982 |
Rwork | 0.196 |
R-free | 0.24970 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5mp0 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.753 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.850 | 28.850 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.067 | 0.022 | 1.093 |
Rmeas | 0.073 | 0.025 | 1.189 |
Rpim | 0.028 | 0.011 | 0.461 |
Total number of observations | 93838 | 1125 | 6769 |
Number of reflections | 14501 | ||
<I/σ(I)> | 18.3 | 62.3 | 1.9 |
Completeness [%] | 99.8 | 97.2 | 98.7 |
Redundancy | 6.5 | 5.7 | 6.6 |
CC(1/2) | 0.999 | 0.999 | 0.770 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 277 | 0.1 M acetate, pH 4.5, 5-25% PEG3350 |