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. 2021 Aug 2;19(36):7843–7854. doi: 10.1039/d1ob01120k

Data collection and refinement statistics.

Wavelength (Å) 0.97917
Space group P1211
Resolution range (Å) 49.13–1.64 (1.70–1.64)
Unit cell 57.71 Å; 64.96 Å; 71.67 Å
90°;101.62°; 90°
Unique reflections 62 415 (5560)
Multiplicity 7.4 (7.2)
Mean I/Σ(I) 17.86 (1.62)
Completeness (%) 98.78 (88.52)
Wilson B-factor 25.12
R merge 0.071 (1.158)
R meas 0.076 (1.249)
R pim 0.028 (0.462)
CC1/2 1.000 (0.687)
Reflections used in refinement 62 415 (5559)
Reflections used for Rfree 2000 (178)
R work 0.1754 (0.2651)
R free 0.2041 (0.2851)
Number of non-hydrogen atoms 4208
Macromolecules 3680
Ligands 58
Solvent 470
Protein residues 442
RMS (bonds) 0.004
RMS (angles) 0.80
Ramachandran favored (%) 98.64
Ramachandran allowed (%) 1.36
Ramachandran outliers (%) 0
Rotamer outliers (%) 0.49
Clashscore 1.49
Average B-factor 41.40
Macromolecules 40.76
Ligands 41.72
Solvent 46.37
Number of TLS groups 21