5QP2
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1170065264
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 | 47.811, 60.694, 65.267 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.490 - 1.830 |
R-factor | 0.1956 |
Rwork | 0.193 |
R-free | 0.25010 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5mp0 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.870 |
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] | 28.740 | 28.740 | 1.880 |
High resolution limit [Å] | 1.830 | 8.190 | 1.830 |
Rmerge | 0.039 | 0.014 | 0.824 |
Rmeas | 0.042 | 0.016 | 0.894 |
Rpim | 0.017 | 0.007 | 0.341 |
Total number of observations | 111592 | 1262 | 8181 |
Number of reflections | 17302 | ||
<I/σ(I)> | 22.9 | 75.9 | 2.5 |
Completeness [%] | 99.8 | 97.5 | 98.9 |
Redundancy | 6.4 | 5.5 | 6.6 |
CC(1/2) | 1.000 | 1.000 | 0.916 |
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 |