5QP6
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z1662802141
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 | 48.181, 60.380, 65.593 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.460 - 1.650 |
R-factor | 0.204 |
Rwork | 0.201 |
R-free | 0.25700 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5mp0 |
RMSD bond length | 0.020 |
RMSD bond angle | 2.045 |
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] | 28.820 | 28.820 | 1.690 |
High resolution limit [Å] | 1.650 | 7.370 | 1.650 |
Rmerge | 0.034 | 0.021 | 0.781 |
Rmeas | 0.037 | 0.023 | 0.869 |
Rpim | 0.015 | 0.010 | 0.376 |
Total number of observations | 149378 | 1733 | 8898 |
Number of reflections | 23731 | ||
<I/σ(I)> | 23.6 | 72.2 | 1.9 |
Completeness [%] | 99.8 | 98.4 | 98.9 |
Redundancy | 6.3 | 5.4 | 5.2 |
CC(1/2) | 1.000 | 0.999 | 0.830 |
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 |