Table 1.
A. Data collection | |
Data set | Mimi CypA |
Beamline | BNL–X6A |
Space group | P213 |
Unit cell parameters | |
a, b, c (Å2) | 95.03, 95.03, 95.03 |
α, β, γ (°) | 90, 90, 90 |
Wavelength (Å) | 1.00 |
Resolution (Å)a | 50.00−2.04 (2.11–2.04) |
Total no. of reflections | 236,803 |
Unique reflectionsa | 18,528 (1836) |
Average redundancya | 12.8 (10.2) |
Completeness (%)a | 100.0 (100.0) |
Rmergea,b | 0.067 (0.712) |
<I>/<σ(I)>a | 39.5 (3.3) |
B. Refinement | |
Unique reflections | 18,528 |
No. of residues | 195 |
No. of water molecules | 77 |
Rfactor (Rfree) (%)c | 21.4 (25.5) |
Average B-factor (Å2) | 35.8 |
RMS deviations | |
Bonds (Å) | 0.015 |
Angles (°) | 1.489 |
C. Ramachandran plot | |
Most favored (%) | 88.9 |
Additionally allowed (%) | 11.1 |
Generously allowed (%) | 0 |
Disallowed (%) | 0 |
Values for the highest resolution shell are indicated in parentheses.
Rmerge=Σ| Iobs−Iave| /ΣIobs.
Rfactor=Σ‖Fobs|−|Fcalc‖/Σ|Fobs.