5QJS
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z979145504
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 | 2018-07-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 1 |
Unit cell lengths | 49.461, 59.941, 79.923 |
Unit cell angles | 79.53, 81.32, 75.46 |
Refinement procedure
Resolution | 78.110 - 1.580 |
R-factor | 0.2365 |
Rwork | 0.235 |
R-free | 0.27160 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gru |
RMSD bond length | 0.017 |
RMSD bond angle | 1.905 |
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] | 78.110 | 78.110 | 1.660 |
High resolution limit [Å] | 1.580 | 4.990 | 1.580 |
Rmerge | 0.032 | 0.022 | 1.027 |
Rmeas | 0.046 | 0.031 | 1.453 |
Rpim | 0.032 | 0.022 | 1.027 |
Total number of observations | 198056 | 6376 | 25177 |
Number of reflections | 113202 | ||
<I/σ(I)> | 8.3 | 28 | 0.5 |
Completeness [%] | 94.8 | 94.5 | 94.2 |
Redundancy | 1.7 | 1.8 | 1.5 |
CC(1/2) | 0.998 | 0.998 | 0.392 |
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 |