5QHG
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000442a
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 | 2017-12-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.96861 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 125.260, 125.260, 41.310 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 108.480 - 1.920 |
| R-factor | 0.2033 |
| Rwork | 0.202 |
| R-free | 0.23280 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5t3p |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.834 |
| 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] | 62.630 | 62.630 | 1.970 |
| High resolution limit [Å] | 1.920 | 8.590 | 1.920 |
| Rmerge | 0.079 | 0.041 | 1.641 |
| Rmeas | 0.083 | 0.044 | 1.731 |
| Rpim | 0.026 | 0.015 | 0.548 |
| Total number of observations | 285425 | 3233 | 20731 |
| Number of reflections | 28577 | ||
| <I/σ(I)> | 16 | 52.6 | 1.5 |
| Completeness [%] | 99.7 | 98.4 | 99.1 |
| Redundancy | 10 | 9.1 | 9.9 |
| CC(1/2) | 0.999 | 0.998 | 0.739 |
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 |
