5QH5
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000224a
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 | 2017-09-07 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 3 2 1 |
Unit cell lengths | 125.210, 125.210, 41.275 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 108.440 - 1.850 |
R-factor | 0.1916 |
Rwork | 0.191 |
R-free | 0.21100 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5t3p |
RMSD bond length | 0.011 |
RMSD bond angle | 1.451 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.080 | 29.080 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.052 | 0.026 | 0.901 |
Rmeas | 0.055 | 0.027 | 0.950 |
Rpim | 0.017 | 0.009 | 0.297 |
Total number of observations | 322350 | 3698 | 23237 |
Number of reflections | 31944 | ||
<I/σ(I)> | 25.5 | 80.2 | 2.5 |
Completeness [%] | 99.8 | 97.7 | 98.2 |
Redundancy | 10.1 | 9.7 | 10.1 |
CC(1/2) | 1.000 | 1.000 | 0.819 |
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 |