Parameters | TNP-ATP:Mn | MANT-ATP:Mn |
---|---|---|
Cell constants (Å) | ||
a | 118.2 | 116.8 |
b | 133.4 | 132.1 |
c | 70.6 | 69.6 |
No. of crystals | 1 | 2 |
dmin (Å) | 2.9 | 3.3 |
Avg. redundancy | 4.3 (3.9)a | 3.4 (1.7) |
Rsymb (%) | 17.6 (63.0) | 16.2 (37.8) |
Completeness (%) | 82.5 (81.3) | 85.8 (66.2) |
<I>/<σ> | 6.1 (1.2) | 7.3 (1.4) |
Resolution range for refinementc (Å) | 15-2.9 | 15-3.3 |
Total reflections used | 18,842 | 13,045 |
No. od protein atoms | 5577 | 5589 |
No. od water molecules | 51 | 0 |
No. od heterogen atoms | 121 | 173 |
rmsd bond length (Å) | 0.010 | 0.011 |
rmsd bond angle (s=deg) | 0.90 | 1.50 |
Rworkd (%) | 24.54 | 27.50 |
Rfreee (%) | 27.90 | 33.0 |
ave B - factor (Å2) | 44.9 | 51.4 |
↵ a Numbers in parentheses refer to data in the highest resolution shell.
↵ b Rsym = ∑h∑|I(h) - I(h)i|/∑h∑iI(h)i, where I(h) is the mean intensity after rejections.
↵ c Because of anisotropy, data with l index greater than 20 were omitted from refinement.
↵ d Rwork = ∑h||Fo(h)| - |Fc(h) |/∑h|Fo(h)|, where Fo(h) and Fc(h) are observed and computed structure factors; no I/σ cutoff was used during refinement.
↵ e Five percent of the complete data set was excluded from refinement to calculate Rfree.