TABLE 2

Summary of crystallographic data collection and refinement statistics


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|/∑hiI(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.