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 |
