6Z9D
Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative AB680 (compound 55 in publication) in the closed form (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 | 53.226, 94.254, 235.428 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.130 - 1.900 |
| R-factor | 0.214 |
| Rwork | 0.211 |
| R-free | 0.25400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4h2i |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 78.480 | 78.480 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.106 | 0.048 | 0.951 |
| Rmeas | 0.116 | 0.055 | 1.065 |
| Rpim | 0.047 | 0.025 | 0.470 |
| Total number of observations | 290273 | 2632 | 14519 |
| Number of reflections | 47139 | 496 | 2941 |
| <I/σ(I)> | 7.4 | 30.3 | 1.3 |
| Completeness [%] | 99.8 | 98.8 | 98.2 |
| Redundancy | 6.2 | 5.3 | 4.9 |
| CC(1/2) | 0.994 | 0.991 | 0.142 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | Crystallization buffer: 5 % PEG 6000, 0.1 M MES pH 6.0. 1 uL crystallization buffer + 1 uL of 4 mg/mL CD73 in 50 mM Tris pH 8.0, 100 mM NaCl, 10 uM ZnCl2, 1 mM AB680. |
