Table 2. BA NaMNAT crystallographic data-collection and refinement statistics.
Values in parentheses are for the outer shell.
Data collection | |
Space group | P21 |
Unit-cell parameters (Å, °) | a = 63.07, b = 100.59, c = 73.07, α = 90, β = 110.42, γ = 90 |
Matthews coefficient (Å3 Da−1) | 2.33 |
Solvent content (%) | 47 |
Unique reflections | 37491 |
Rmerge† | 5.9 (28.5) |
Redundancy | 3.7 (3.3) |
Completeness (%) | 97.6 (88.9) |
I/σ(I) | 10.5 (3.2) |
Refinement | |
Resolution (Å) | 50.0–2.3 |
R factor/Rfree‡ (%) | 0.228/0.263 |
No. of residues | 751 |
No. of water molecules | 131 |
No. of sulfate ions | 8 |
R.m.s. deviations from ideality | |
Bond lengths (Å) | 0.007 |
Bond angles (°) | 1.2 |
Ramachandran plot, residues in | |
Most favored regions (%) | 89.2 |
Additional allowed regions (%) | 10.4 |
Generously allowed regions (%) | 0.5 |
Average B values (Å2) | |
Main-chain atoms | 41.99 |
Side-chain atoms | 42.90 |
Solvent atoms | 40.22 |
R
merge =
, where Ii(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the average value over multiple measurements.
R factor =
, where F
o and F
c are the observed and calculated structure factors, respectively. R
free was calculated for 5% of the reflections removed randomly from the refinement.