5QJG
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT5 in complex with Z44567722
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 | 48.852, 59.531, 80.121 |
Unit cell angles | 79.71, 82.19, 76.21 |
Refinement procedure
Resolution | 78.460 - 1.570 |
R-factor | 0.2069 |
Rwork | 0.206 |
R-free | 0.23280 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6gru |
RMSD bond length | 0.014 |
RMSD bond angle | 1.741 |
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] | 49.940 | 49.940 | 1.610 |
High resolution limit [Å] | 1.570 | 7.020 | 1.570 |
Rmerge | 0.043 | 0.037 | 0.537 |
Rmeas | 0.052 | 0.044 | 0.704 |
Rpim | 0.027 | 0.023 | 0.446 |
Total number of observations | 384331 | 4788 | 15171 |
Number of reflections | 115731 | ||
<I/σ(I)> | 11.4 | 30.8 | 1.2 |
Completeness [%] | 96.5 | 99.3 | 93.9 |
Redundancy | 3.3 | 3.6 | 1.8 |
CC(1/2) | 0.998 | 0.995 | 0.713 |
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 |