5QJU
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z906021418
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 | 48.918, 59.649, 80.054 |
Unit cell angles | 79.55, 81.88, 76.15 |
Refinement procedure
Resolution | 78.310 - 1.770 |
R-factor | 0.2116 |
Rwork | 0.210 |
R-free | 0.24790 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gru |
RMSD bond length | 0.016 |
RMSD bond angle | 1.745 |
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] | 50.010 | 50.010 | 1.860 |
High resolution limit [Å] | 1.770 | 5.580 | 1.770 |
Rmerge | 0.045 | 0.031 | 0.821 |
Rmeas | 0.064 | 0.044 | 1.161 |
Rpim | 0.045 | 0.031 | 0.821 |
Total number of observations | 144424 | 4579 | 21533 |
Number of reflections | 80398 | ||
<I/σ(I)> | 7.5 | 19.9 | 0.9 |
Completeness [%] | 95.1 | 96.5 | 94.5 |
Redundancy | 1.8 | 1.8 | 1.8 |
CC(1/2) | 0.997 | 0.996 | 0.483 |
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 |