5QP5
PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z2895259681
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 | 47.804, 61.041, 65.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.780 - 1.900 |
R-factor | 0.2043 |
Rwork | 0.202 |
R-free | 0.25260 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5mp0 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.825 |
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] | 28.950 | 28.950 | 1.950 |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.046 | 0.040 | 0.785 |
Rmeas | 0.051 | 0.044 | 0.848 |
Rpim | 0.020 | 0.019 | 0.320 |
Total number of observations | 102390 | 1171 | 7569 |
Number of reflections | 15514 | ||
<I/σ(I)> | 18.3 | 40.7 | 2.6 |
Completeness [%] | 98.9 | 95.9 | 97.8 |
Redundancy | 6.6 | 5.6 | 6.8 |
CC(1/2) | 0.998 | 0.998 | 0.907 |
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 |