Crystallographic statistics

Low completeness values reflect the fact that an elliptical mask was applied prior to scaling was used to accommodate highly anisotropic diffraction data (Lodowski et al., 2003). Without the mask, data had 82.4% overall completeness and 82% in the highest resolution shell for 4MK0 and 100% overall completeness and 100% completeness in the highest resolution shell for 4L9I.

Protein ComplexGRK2·CCG-206584–GβγGRK1·Paroxetine
X-ray sourceLS-CAT ID-DLS-CAT ID-G
Wavelength (Å)1.12721.0793
Dmin(Å)19.99-2.4 (2.44-2.4)29.9-2.32 (2.36-2.32)
Space groupC2221P 212121
Cell constantsa=61.2, b=240.9, c=212.0a=66. 8, b=122.1, c=152.9
Unique reflections3079454845
Rsym (%)10.6 (39.0)10.9 (94.9)
Completeness (%)49.9 (1.0)36.9 (0.8)
I/σI61.7/4.0 (7.0/3.0)49.7/1.8 (5.4/2.0)
Redundancy5.0 (2.8)9.1 (9.2)
Refinement resolution (Å)20.0-2.4 (2.47-2.4)29.9-2.32 (2.38-2.32)
Total reflections used29,07951,966
RMSD bond lengths (Å)0.0040.009
RMSD bond angles (°)0.8751.4
Est. coordinate error (Å)0.4090.30
Ramachandran plot
Most favored, outliers (%)94.1, 0.196.7, 0.1
Rwork19.5 (38.3)18.8 (24.5)
Rfree24.6 (81.1)22.9 (28.8)
Protein atoms82357894
Water molecules147309
Inhibitor atoms2548
Average B-factor (Å2):55.323.4
MolProbity score1.28 (100th percentile)1.37 (100th percentile)
MolProbity Ramachandran outlier11
MolProbity Cβ deviations00
MolProbity bad backbone bonds00
MolProbity bad backbone angles00