5QHB
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-332
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 | 2017-09-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97628 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 124.700, 124.700, 41.190 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 108.230 - 1.570 |
| R-factor | 0.2007 |
| Rwork | 0.200 |
| R-free | 0.21300 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5t3p |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.508 |
| 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] | 54.000 | 54.000 | 1.610 |
| High resolution limit [Å] | 1.570 | 7.020 | 1.570 |
| Rmerge | 0.052 | 0.040 | 2.003 |
| Rmeas | 0.054 | 0.042 | 2.101 |
| Rpim | 0.016 | 0.014 | 0.631 |
| Total number of observations | 573203 | 6342 | 41311 |
| Number of reflections | 51396 | ||
| <I/σ(I)> | 20.9 | 66.7 | 1.2 |
| Completeness [%] | 99.8 | 99.8 | 99.7 |
| Redundancy | 11.2 | 10 | 11 |
| CC(1/2) | 0.999 | 0.999 | 0.654 |
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 |
