5QTP
PanDDA analysis group deposition -- Crystal Structure of NUDT5 in complex with AE-0227
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 | 2019-05-03 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.246, 59.826, 80.052 |
| Unit cell angles | 79.42, 81.55, 75.70 |
Refinement procedure
| Resolution | 42.670 - 1.730 |
| R-factor | 0.2301 |
| Rwork | 0.229 |
| R-free | 0.26100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.615 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.630 | 42.630 | 1.770 |
| High resolution limit [Å] | 1.730 | 7.740 | 1.730 |
| Rmerge | 0.041 | 0.024 | 0.659 |
| Rmeas | 0.058 | 0.034 | 0.932 |
| Rpim | 0.041 | 0.024 | 0.659 |
| Total number of observations | 151077 | 1833 | 9788 |
| Number of reflections | 87066 | ||
| <I/σ(I)> | 8.9 | 26.1 | 0.9 |
| Completeness [%] | 96.3 | 98.7 | 94.5 |
| Redundancy | 1.7 | 1.8 | 1.5 |
| CC(1/2) | 0.991 | 0.997 | 0.461 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293.15 | 33% PEG4000, 0.2 magnesium chloride, 0.1 M Tris |
