5R5M
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N14123a
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 | 2016-07-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.450, 52.320, 101.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 23.260 - 1.600 |
R-factor | 0.1937 |
Rwork | 0.191 |
R-free | 0.23030 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5lf9 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.524 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.26) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 23.250 | 23.250 | 1.640 |
High resolution limit [Å] | 1.600 | 7.160 | 1.600 |
Rmerge | 0.090 | 0.033 | 1.698 |
Rmeas | 0.099 | 0.036 | 1.846 |
Rpim | 0.039 | 0.014 | 0.719 |
Total number of observations | 225802 | 2700 | 16856 |
Number of reflections | 35495 | ||
<I/σ(I)> | 10.9 | 41.6 | 1.1 |
Completeness [%] | 99.9 | 97.6 | 99.9 |
Redundancy | 6.4 | 5.9 | 6.5 |
CC(1/2) | 0.999 | 0.999 | 0.502 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.1M HEPES pH 7.5, 0.3M sodium/potassium phosphate, 15% PEG Smear High, 20% ethylene glycol |