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. 2021 Feb 17;21(3):1698–1707. doi: 10.1021/acs.cgd.0c01608

Table 1. Data Collection and Refinement Statistics (Values in Parentheses are for the Highest-Resolution Shell).

PDB ID 7APN 7APP
space group P61 P61
unit cell    
a, b, c (Å) 141.187, 141.187, 80.234 137.851, 137.851, 79.943
ASU 2 2
resolution (Å)a 67.08–2.0 (2.07–2.00) 34.46–1.70 (1.76–1.70)
Rmerge (%)a 14.97 (95.75) 73.31 (166.8)
IIa 8.90 (1.77) 50.68 (3.30)
completeness (%)a 99.94 (99.98) 99.97 (100.00)
unique reflectionsa 61 367 (6100) 94 292 (9365)
multiplicitya 6.9 (7.3) 42.5 (39.2)
Wilson B-factor 29.08 19.325
CC (1/2)a 0.991 (0.659) 0.868 (0.846)
refinement    
Rwork/Rfree (%) 21.29/25.04 12.70/15.45
no. atoms 4934 5216
protein 4460 4660
ligands 58 76
solvent 416 480
B-factor (Å2) 36.76 25.95
RMS deviations    
bond lengths (Å) 0.015 0.019
bond angles (deg) 1.90 2.19
Ramachandran (%)    
favored 96.44 95.88
outliers 0.00 0.19
a

Statistics for the highest-resolution shell are shown in parentheses.