5QJH
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z375990520
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 | 2018-07-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 1 |
Unit cell lengths | 49.010, 59.630, 79.830 |
Unit cell angles | 79.41, 81.64, 75.79 |
Refinement procedure
Resolution | 78.030 - 2.030 |
R-factor | 0.2261 |
Rwork | 0.224 |
R-free | 0.27270 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gru |
RMSD bond length | 0.014 |
RMSD bond angle | 1.665 |
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] | 43.030 | 43.030 | 2.080 |
High resolution limit [Å] | 2.030 | 9.080 | 2.030 |
Rmerge | 0.076 | 0.026 | 0.522 |
Rmeas | 0.108 | 0.037 | 0.739 |
Rpim | 0.076 | 0.026 | 0.522 |
Total number of observations | 93805 | 1194 | 6534 |
Number of reflections | 53231 | ||
<I/σ(I)> | 7 | 19.6 | 1.3 |
Completeness [%] | 96.2 | 97.6 | 94.8 |
Redundancy | 1.8 | 2 | 1.7 |
CC(1/2) | 0.990 | 0.990 | 0.746 |
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 |