5QGP
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-221
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 | 2017-05-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 3 2 1 |
Unit cell lengths | 126.365, 126.365, 41.668 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 109.440 - 2.090 |
R-factor | 0.1883 |
Rwork | 0.186 |
R-free | 0.22380 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5t3p |
RMSD bond length | 0.015 |
RMSD bond angle | 1.765 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.360 | 29.360 | 2.140 |
High resolution limit [Å] | 2.090 | 9.350 | 2.090 |
Rmerge | 0.078 | 0.020 | 1.008 |
Rmeas | 0.083 | 0.022 | 1.069 |
Rpim | 0.026 | 0.007 | 0.349 |
Total number of observations | 225122 | 2668 | 14957 |
Number of reflections | 22810 | ||
<I/σ(I)> | 21.4 | 86.6 | 2.3 |
Completeness [%] | 99.8 | 96.4 | 97.6 |
Redundancy | 9.9 | 9.6 | 9.2 |
CC(1/2) | 0.999 | 1.000 | 0.719 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1M bis-tris pH 5.5 -- 0.1M ammonium acetate -- 5%(w/v) PEG10K |