5QHC
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-337
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 | 124.649, 124.649, 41.069 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 108.180 - 2.210 |
R-factor | 0.1907 |
Rwork | 0.189 |
R-free | 0.22820 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5t3p |
RMSD bond length | 0.016 |
RMSD bond angle | 1.845 |
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] | 28.940 | 28.940 | 2.270 |
High resolution limit [Å] | 2.210 | 9.880 | 2.210 |
Rmerge | 0.054 | 0.022 | 0.474 |
Rmeas | 0.056 | 0.023 | 0.499 |
Rpim | 0.017 | 0.007 | 0.155 |
Total number of observations | 206432 | 2288 | 14238 |
Number of reflections | 18609 | ||
<I/σ(I)> | 32.6 | 93.9 | 6 |
Completeness [%] | 99.9 | 96.1 | 99.3 |
Redundancy | 11.1 | 10 | 10.2 |
CC(1/2) | 1.000 | 1.000 | 0.981 |
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 |