5QOX
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2212124043
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 | 48.201, 60.331, 65.785 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.500 - 1.950 |
R-factor | 0.1927 |
Rwork | 0.191 |
R-free | 0.24100 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5mp0 |
RMSD bond length | 0.016 |
RMSD bond angle | 1.745 |
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] | 28.880 | 28.880 | 2.000 |
High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
Rmerge | 0.054 | 0.020 | 0.774 |
Rmeas | 0.059 | 0.022 | 0.840 |
Rpim | 0.023 | 0.009 | 0.322 |
Total number of observations | 93979 | 1128 | 6886 |
Number of reflections | 14451 | ||
<I/σ(I)> | 19 | 61.7 | 2.4 |
Completeness [%] | 99.4 | 97.4 | 98.7 |
Redundancy | 6.5 | 5.6 | 6.6 |
CC(1/2) | 0.999 | 1.000 | 0.869 |
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 |