7QGA
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the open state
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-09-16 |
Detector | RIGAKU HyPix-6000HE |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 67.042, 130.046, 66.004 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.890 - 1.500 |
R-factor | 0.1656 |
Rwork | 0.165 |
R-free | 0.18430 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6tve |
RMSD bond length | 0.008 |
RMSD bond angle | 1.020 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | BUSTER |
Refinement software | BUSTER (2.10.4 (20-OCT-2021)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 21.890 | 21.890 | 1.530 |
High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
Rmerge | 0.080 | 0.028 | 0.721 |
Rmeas | 0.088 | 0.030 | 0.827 |
Rpim | 0.035 | 0.010 | 0.395 |
Total number of observations | 532901 | 5700 | 18418 |
Number of reflections | 92655 | 624 | 4515 |
<I/σ(I)> | 13.6 | 51.3 | 1.8 |
Completeness [%] | 99.6 | 94.5 | 98.8 |
Redundancy | 5.8 | 9.1 | 4.1 |
CC(1/2) | 0.998 | 0.997 | 0.603 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 291 | 10 mM 16, 100 microM ZnCl2, 8 % PEG 6000, 0.1 M MES pH 6.2, 20 % PEG200 |