Table 1.
Data Collection | KI Derivative | Native (APS) |
---|---|---|
Space group | P 63 | P 63 |
Wavelength | 1.54 (home source) | 0.979 (19-BM) |
Resolution range | 29.38–2.34 | 25.84–1.69 |
Unit cell dimensions | ||
a, b, c (Å) | 89.74, 89.74, 31.36 | 89.52, 89.52, 31.39 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
No. of total reflections | 67,505 | 119,377 |
No. of unique reflections | 6,255 | 16,355 |
Multiplicity | 10.8(9.7) | 7.3 (7.2) |
Completeness (%) | 98.9 (95.6) | 99.9(100) |
Mean L/σI | 16.2 (3.2) | 14.3(2.3) |
Wilson B factor | 32.14 | 26.76 |
Rmerge | 0.125(0.728) | 0.057 (0.824) |
Rmeas | 0.131 (0.768) | 0.062 (0.888) |
Rpim | 0.039 (0.242) | 0.023 (0.328) |
CC½ | 0.998 (0.847) | 0.999(0.810) |
Refinement | ||
Rwork (%) | 17.87 | |
Rfree (%) | 21.26 | |
RMSD | ||
Bond lengths (Å) | 0.01 | |
Bond angles (°) | 1.05 | |
Ramachandran analysis (%) | ||
Favored | 96.1 | |
Rotamer outliers (%) | 0 | |
Clashscore | 1.01 | |
Average B factor | 36.8 |