5QP3
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1494850193
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 | 2017-07-27 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.368, 60.444, 65.742 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.540 - 1.750 |
R-factor | 0.205 |
Rwork | 0.202 |
R-free | 0.26230 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5mp0 |
RMSD bond length | 0.018 |
RMSD bond angle | 1.947 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.880 | 28.880 | 1.800 |
High resolution limit [Å] | 1.750 | 7.830 | 1.750 |
Rmerge | 0.048 | 0.022 | 0.776 |
Rmeas | 0.052 | 0.024 | 0.851 |
Rpim | 0.020 | 0.011 | 0.344 |
Total number of observations | 129329 | 1498 | 8444 |
Number of reflections | 19899 | ||
<I/σ(I)> | 20.4 | 60.4 | 2.2 |
Completeness [%] | 99.3 | 97.6 | 97.7 |
Redundancy | 6.5 | 5.6 | 5.9 |
CC(1/2) | 0.999 | 0.999 | 0.828 |
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 |