5QJV
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z281802060
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 1 |
Unit cell lengths | 48.684, 59.551, 79.794 |
Unit cell angles | 79.84, 82.09, 76.39 |
Refinement procedure
Resolution | 78.150 - 1.610 |
R-factor | 0.215 |
Rwork | 0.213 |
R-free | 0.24670 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gru |
RMSD bond length | 0.015 |
RMSD bond angle | 1.762 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 78.140 | 78.140 | 1.650 |
High resolution limit [Å] | 1.610 | 7.200 | 1.610 |
Rmerge | 0.042 | 0.035 | 0.593 |
Rmeas | 0.060 | 0.050 | 0.839 |
Rpim | 0.042 | 0.035 | 0.593 |
Total number of observations | 182950 | 2189 | 11526 |
Number of reflections | 105949 | ||
<I/σ(I)> | 7.8 | 17.5 | 1 |
Completeness [%] | 96.0 | 97.7 | 93.4 |
Redundancy | 1.7 | 1.8 | 1.5 |
CC(1/2) | 0.994 | 0.990 | 0.620 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 33 % PEG4k, 0.2 MgCl2 and 0.1 M Tris |