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. Author manuscript; available in PMC: 2012 Sep 20.
Published in final edited form as: Biochemistry. 2011 Aug 26;50(37):8018–8027. doi: 10.1021/bi201101t

Table 1. Data collection and refinement statistics.

Co2+2-HAI
metal-free HAI pH 7.0 pH 8.5 Co2+2-HAI-ABH Co2+2-HAI-l-Orn
Data collection
 resolution limits (Å) 50.0 - 1.64 50.0 - 2.10 50.0 - 1.97 50.0 - 1.85 50.0 - 1.50
 total/unique reflections
  measured		 837181/78451 174332/37395 179056/40321 247148/53857 558194/102235
 unit cell dimensions
  a, b, c (Å) 90.86, 90.86, 69.88 90.41, 90.41, 69.74 87.42, 87.42, 67.25 90.43, 90.43, 69.43 90.49, 90.49, 69.69
  α, β, γ (deg) 90, 90, 120 90, 90, 120 90, 90, 120 90, 90, 120 90, 90, 120
  R merge a,b 0.080 (0.430) 0.126 (0.417) 0.097 (0.608) 0.078 (0.586) 0.109 (0.550)
 I/σ(I)a 35.18 (5.46) 12.25 (4.18) 14.98 (2.20) 19.55 (2.32) 14.63 (2.89)
 completeness (%)a 99.3 (95.4) 100 (100) 98.9 (96.3) 99.3 (98.4) 99.9 (100)
Refinement
 reflections used in
  refinement/test set		 70907/6432 34308/1833 36032/1913 46410/5045 94996/4852
 twinning fraction 0.50 0.45 0.30 0.50 0.45
  R twinc c 0.155 0.147 0.144 0.195 0.148
  R twin/free c 0.197 0.209 0.193 0.239 0.178
 solvent moleculesd 207 127 223 233 277
 ligand moleculesd 0 0 2 2 3
 Co2+ ionsd 0 4 4 4 4
Root mean square
deviations e
 bonds (Å) 0.008 0.008 0.007 0.007 0.007
 angles (deg) 1.5 1.5 1.5 1.5 1.6
Average B-factors (Å2) f
 main chain 24 24 24 27 20
 side chain 26 25 26 28 21
 solvent 26 24 28 28 23
 ligand -- -- 36 22 23
 Co2+ ions -- 20 25 20 15
Ramachandran plot (%) e
 allowed 89.2 85.7 88.4 86.9 90.4
 additionally allowed 10.2 13.9 11.2 12.7 9.2
 generously allowed 0.6 0.0 0.4 0.2 0.2
 disallowed 0.0 0.4 0.0 0.2 0.2
PDB accession code 3TF3 3TH7 3THE 3THH 3THJ
a

Values in parenthesis are for the highest resolution shell.

b

Rmerge = Σ |I - 〈I〉|/ Σ I, where I is the observed intensity and 〈I〉 is the average intensity calculated from replicate data.

c

Rtwin = Σ |[|Fcalc/A|2 + |Fcalc/B| 2]1/2 - |Fobs| |/Σ |Fobs| for reflections contained in the working set. |Fobs| is the observed structure factor amplitude, and |Fcalc/A| and |Fcalc/B| are the structure factor amplitudes calculated for twin domains A and B, respectively. Rtwin underestimates the residual error in the model over the two twin-related reflections by a factor of approximately 0.7. The same expression describes Rtwin/free, calculated for test set reflections excluded from refinement.

d

Per asymmetric unit cell

e

Calculated using PROCHECK (35)

f

Calculated using MOLEMAN (36)