6TVX
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12676 (an AOPCP derivative, compound 9 in paper) in the closed state
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 | 2015-05-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 54.519, 97.453, 233.697 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.700 - 2.600 |
| R-factor | 0.217 |
| Rwork | 0.216 |
| R-free | 0.24900 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4h2i |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.700 | 47.700 | 2.720 |
| High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
| Rmerge | 0.354 | 0.034 | 3.881 |
| Rmeas | 0.385 | 0.038 | 4.223 |
| Rpim | 0.149 | 0.016 | 1.653 |
| Total number of observations | 129595 | 2907 | 15321 |
| Number of reflections | 19655 | 540 | 2370 |
| <I/σ(I)> | 5.7 | 39.5 | 0.5 |
| Completeness [%] | 99.8 | 98.9 | 99.9 |
| Redundancy | 6.6 | 5.4 | 6.5 |
| CC(1/2) | 0.989 | 0.999 | 0.234 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | Drop: 3 mg/ml CD73, 100 microM ZnCl2 and 1 mM of compound. Reservoir: 5-8 percent (w/v) polyethylene glycol 6000, 0.1 M NaMES pH 5.5. Cryo buffer: 25 percent PEG200, 0.1 M NaMES pH 5.5 |
