5QHF
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000301a
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 | 2017-10-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91587 |
Spacegroup name | P 3 2 1 |
Unit cell lengths | 124.659, 124.659, 41.113 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 107.960 - 1.670 |
R-factor | 0.1953 |
Rwork | 0.194 |
R-free | 0.21250 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5t3p |
RMSD bond length | 0.015 |
RMSD bond angle | 1.744 |
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] | 28.960 | 28.960 | 1.710 |
High resolution limit [Å] | 1.670 | 7.460 | 1.670 |
Rmerge | 0.071 | 0.066 | 0.703 |
Rmeas | 0.075 | 0.070 | 0.750 |
Rpim | 0.024 | 0.023 | 0.260 |
Total number of observations | 422912 | 4956 | 25478 |
Number of reflections | 42833 | ||
<I/σ(I)> | 18.6 | 36.2 | 2.7 |
Completeness [%] | 99.9 | 98.3 | 98.7 |
Redundancy | 9.9 | 9.4 | 8.2 |
CC(1/2) | 0.997 | 0.994 | 0.885 |
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 |