5QGR
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000022a
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 | 126.350, 126.350, 41.630 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 109.420 - 1.960 |
| R-factor | 0.2142 |
| Rwork | 0.213 |
| R-free | 0.24380 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5t3p |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.742 |
| 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] | 31.590 | 31.590 | 2.010 |
| High resolution limit [Å] | 1.960 | 8.770 | 1.960 |
| Rmerge | 0.087 | 0.017 | 1.504 |
| Rmeas | 0.092 | 0.018 | 1.584 |
| Rpim | 0.030 | 0.006 | 0.492 |
| Total number of observations | 262983 | 3179 | 20920 |
| Number of reflections | 26973 | ||
| <I/σ(I)> | 19.8 | 84 | 1.6 |
| Completeness [%] | 97.6 | 97.6 | 99.9 |
| Redundancy | 9.7 | 9.4 | 10.3 |
| CC(1/2) | 0.999 | 1.000 | 0.753 |
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 |
