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. 2016 Apr 13;7(8):4867–4874. doi: 10.1039/c6sc00771f

Table 1. X-ray data collection and refinement statistics (values in parentheses are for the highest-resolution shell).

Structure CrmK-FAD CrmK-FAD-CRM P 7
Space group P1 P1
a, b, c (Å) 63.6, 95.7, 98.4 63.1, 95.2, 98.0
α, β, γ (°) 95.2, 97.0, 104.4 94.7, 96.6, 105.2
Wavelength (Å) 0.9795 0.9795
Resolution (Å) 48.7–1.84 (1.94–1.84) 45.6–2.15 (2.27–2.15)
Observed hkl 729 153 (103 972) 278 363 (40 448)
Unique hkl 184 445 (26 576) 114 678 (16 652)
Redundancy 4.0 (3.9) 2.4 (2.4)
Completeness (%) 95.9 (94.7) 97.0 (96.1)
R merge 0.118 (0.828) 0.162 (0.699)
CC1/2 0.993 (0.498) 0.950 (0.400)
I/(σI) 7.5 (2.1) 5.0 (2.8)
Wilson B2) 22.5 23.7
R work (# hkl) 0.161 (175 148) 0.168 (108 921)
R free (# hkl) 0.194 (9296) 0.213 (5754)
B-factors (# atoms)
Protein 29.8 (15 629) 35.0 (15 577)
Solvent 37.5 (1386) 37.3 (600)
Ligand (FAD) 19.9 (212) 23.8 (212)
Ligand (7 or 4) 47.1 (60)
Ramachandran
Allowed (%) 99.9 99.9
Generous (%) 0.1 0.1
Disallowed (%) 0 0
rmsd
Bonds (Å) 0.014 0.015
Angles (°) 1.67 1.71
PDB code 5I1V 5I1W