5R53
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13854a
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 | 49.630, 52.400, 101.850 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.640 - 1.400 |
R-factor | 0.186 |
Rwork | 0.184 |
R-free | 0.21220 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5lf9 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.751 |
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] | 49.630 | 49.630 | 1.440 |
High resolution limit [Å] | 1.400 | 6.260 | 1.400 |
Rmerge | 0.052 | 0.021 | 1.503 |
Rmeas | 0.056 | 0.023 | 1.669 |
Rpim | 0.022 | 0.009 | 0.717 |
Total number of observations | 335562 | 4004 | 20542 |
Number of reflections | 53115 | ||
<I/σ(I)> | 17 | 66.7 | 1.2 |
Completeness [%] | 99.9 | 99.4 | 99.8 |
Redundancy | 6.3 | 5.8 | 5.3 |
CC(1/2) | 1.000 | 0.999 | 0.451 |
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 |