6XUQ
Human Ecto-5'-nucleotidase (CD73) in complex with A1618 (compound 1b in publication) in the closed state in crystal form III
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-03-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 53.090, 93.850, 235.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.210 - 1.970 |
R-factor | 0.213 |
Rwork | 0.212 |
R-free | 0.23900 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4h2i |
RMSD bond length | 0.010 |
RMSD bond angle | 1.190 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | BUSTER (2.10.3) |
Refinement software | BUSTER (2.10.3) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.130 | 47.130 | 2.090 |
High resolution limit [Å] | 1.970 | 5.870 | 1.970 |
Rmerge | 0.120 | 0.032 | 3.381 |
Rmeas | 0.142 | 0.038 | 3.984 |
Number of reflections | 80202 | 3020 | 12856 |
<I/σ(I)> | 6.81 | 32.26 | 0.37 |
Completeness [%] | 99.6 | 99.5 | 99.2 |
Redundancy | 3.482 | 3.53 | 3.528 |
CC(1/2) | 0.998 | 0.999 | 0.135 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | Reservoir: 7.5 % PEG 6.000, 0.1 M MES pH 6.2. Drop: 1 micro-L crystallization buffer + 1 micro-L of 3 mg/mL CD73 in 10 mM Tris pH 8.0, 10 micro-M ZnCl2 and 1 mM of compound. Cryo: 20% PEG200 in crystallization drop |