5R5C
PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13956a
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 | 49.640, 52.230, 101.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.760 - 1.680 |
R-factor | 0.1867 |
Rwork | 0.184 |
R-free | 0.22750 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 5lf9 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.515 |
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] | 50.760 | 50.760 | 1.720 |
High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
Rmerge | 0.076 | 0.028 | 1.469 |
Rmeas | 0.083 | 0.031 | 1.600 |
Rpim | 0.033 | 0.012 | 0.628 |
Total number of observations | 197349 | 2361 | 14237 |
Number of reflections | 30863 | ||
<I/σ(I)> | 12.9 | 44.5 | 1.3 |
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 6.4 | 5.6 | 6.4 |
CC(1/2) | 0.999 | 0.999 | 0.557 |
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 |