TABLE 1.
Wavelength (Å) | 0.9206 (KBr) | 0.9709 |
---|---|---|
Space group | P212121 | P212121 |
Cell parameters | ||
a, b, c (Å) | 34.04, 69.20, 104.84 | 34.23, 68.51, 104.35 |
α, β, γ (°) | 90.00 90.00 90.00 | 90.00 90.00 90.00 |
Resolution (Å) a | 34.95–1.67 (1.71–1.67) | 41.51–1.72 (1.75–1.72) |
Reflections | 478,565 (35,732) | 345,942 (17,073) |
Unique reflections | 29,590 (2,160) | 26,961 (1,362) |
Rmerge | 0.093 (1.405) | 0.116 (1.636) |
Rmeas | 0.100 (1.495) | 0.121 (1.705) |
Rpim | 0.033 (0.504) | 0.034 (0.476) |
CC1/2 | 0.999 (0.735) | 0.999 (0.623) |
Completeness (%) | 99.8 (99.6) | 100 (99.5) |
Multiplicity | 16.2 (16.5) | 12.8 (12.5) |
I/σ | 18.4 (2.2) | 16.7 (1.7) |
Rwork/Rfree | 0.1793/0.2116 | |
RMS (bonds) (Å) | 0.013 | |
RMS (angels) (°) | 1.130 | |
Ramachandran favored (%) | 97.39 | |
Ramachandran allowed (%) | 2.61 |
Values in parentheses are for the highest resolution shell.