5QJY
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z94597856
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 | 49.513, 59.925, 80.141 |
Unit cell angles | 79.30, 81.43, 75.55 |
Refinement procedure
Resolution | 78.290 - 1.770 |
R-factor | 0.2161 |
Rwork | 0.214 |
R-free | 0.25920 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gru |
RMSD bond length | 0.015 |
RMSD bond angle | 1.777 |
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] | 78.290 | 78.290 | 1.860 |
High resolution limit [Å] | 1.770 | 5.590 | 1.770 |
Rmerge | 0.028 | 0.014 | 0.876 |
Rmeas | 0.040 | 0.020 | 1.239 |
Rpim | 0.028 | 0.014 | 0.876 |
Total number of observations | 113492 | 4525 | 21113 |
Number of reflections | 63650 | ||
<I/σ(I)> | 10.6 | 32.2 | 0.7 |
Completeness [%] | 74.5 | 94.4 | 92.6 |
Redundancy | 1.8 | 1.8 | 1.8 |
CC(1/2) | 0.999 | 0.999 | 0.493 |
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 |