5QH1
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000181
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) | 0.91587 |
Spacegroup name | P 3 2 1 |
Unit cell lengths | 123.751, 123.751, 40.867 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 107.400 - 1.650 |
R-factor | 0.1935 |
Rwork | 0.193 |
R-free | 0.20310 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5t3p |
RMSD bond length | 0.012 |
RMSD bond angle | 1.579 |
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] | 29.720 | 29.720 | 1.690 |
High resolution limit [Å] | 1.650 | 7.370 | 1.650 |
Rmerge | 0.040 | 0.025 | 0.837 |
Rmeas | 0.042 | 0.026 | 0.878 |
Rpim | 0.013 | 0.008 | 0.261 |
Total number of observations | 487990 | 6057 | 34847 |
Number of reflections | 43406 | ||
<I/σ(I)> | 31.4 | 103 | 2.9 |
Completeness [%] | 99.9 | 98.5 | 98.7 |
Redundancy | 11.2 | 11.3 | 11 |
CC(1/2) | 1.000 | 1.000 | 0.860 |
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 |