5QJT
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z969560582
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 | 49.447, 59.865, 80.233 |
Unit cell angles | 79.16, 81.53, 75.51 |
Refinement procedure
Resolution | 78.360 - 1.620 |
R-factor | 0.2214 |
Rwork | 0.220 |
R-free | 0.25100 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gru |
RMSD bond length | 0.016 |
RMSD bond angle | 1.824 |
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] | 78.360 | 78.360 | 1.710 |
High resolution limit [Å] | 1.620 | 5.120 | 1.620 |
Rmerge | 0.032 | 0.024 | 0.782 |
Rmeas | 0.046 | 0.033 | 1.105 |
Rpim | 0.032 | 0.024 | 0.781 |
Total number of observations | 186282 | 5924 | 24949 |
Number of reflections | 104799 | ||
<I/σ(I)> | 9.3 | 27.5 | 0.8 |
Completeness [%] | 94.8 | 94.3 | 94.6 |
Redundancy | 1.8 | 1.8 | 1.6 |
CC(1/2) | 0.998 | 0.997 | 0.533 |
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 |