Table 5.
Spacegroup details | ||
Cell dimensions (a, b, c) (Å) | 1, b, 101.34, c, 71.98 | 1, b, 101.76, c, 72.72 |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
Space group | R3 | R3 |
No. of molecules per asymmetric unit | 1 | 1 |
Data collection and processing statistics | ||
Station (Synchrotron) | Daresbury PX9.5 | EMBL-Hamburg X31 |
Image plate | Mar30 | Mar18 |
Wavelength (Å)0.90 | 1.09 | |
No. of observations | 67,359 | 109,525 |
No. of unique reflections | 28,189 | 18,890 |
Maximum resolution (Å) | 1.7 | 2.0 |
Completeness (outermost shell) (%)a | 90.5 (91.0) | 98.0 (92.7) |
Rsym (I) (outermost shell) (%)b | 4.7 (50.5) | 10.2 (37.0) |
<I/σ (I) > (outermost shell) | 7.68 (2.59) | 7.53 (3.19) |
Outermost shell (Å) | 1.72–1.70 | 2.07–2.00 |
Refinement statistics and model quality | ||
Resolution range (Å) | 40.0–1.7 | 40.0–2.0 |
No. of reflections27,458 | 18,877 | |
No. of protein atoms | 1,407 | 1,398 |
No. solvent molecules | 205 | 218 |
No. of glycerol molecules | 6 | 5 |
Rfree (%)a | 27.0 | 22.9 |
Rconv (%)b | 24.8 | 20.5 |
RMS deviations in | ||
bonds (Å) | 0.007 | 0.006 |
angles (°) | 1.469 | 1.379 |
Temperature factors (Å2) | ||
overall | 26.3 | 22.6 |
average main-chain | 24.1 | 20.1 |
average side-chain | 24.7 | 21.6 |
from Wilson plot | 23.1 | 18.8 |
aCompleteness in the range ∞-resmax, where resmax is the maximum resolution to which data were collected. Rfree = ∑hkl⊂τ||Fobs-k|Fcalc||/∑hdl⊂τ|Fobs|×100, where hkl|Ndτ represents the test set (5% of the diffraction data).
bRconv=∑hkl||Fobs-k|Fcalc||/∑hkl|Fobs|×100.
Deviations from ideal values (Engh and Humber 1991).