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. Author manuscript; available in PMC: 2011 Aug 19.
Published in final edited form as: Biochemistry. 2009 Jan 20;48(2):346–356. doi: 10.1021/bi8009407

Table 2.

Data Statistics

Data set His232Arg His232Arg His232Arg-B His232Glu His232Glu His232Ala
glycerol
complex		 ethylene
glycol		 glycerol
complex		 glycerol
complex		 ethylene
glycol		 glycerol
complex
Data collection
Space group P21212 P21 P21212 P21212 P21 P21212
Total reflections 930616 180270 1589192 891523 215415 173577
Independent reflections 115245 92379 87047 100197 73411 63284
Unit cell (Å)
a 96.8 98.8 92.6 96.7 98.6 95.6
b 200.5 104.3 192.2 199.6 105.2 200.0
c 56.5 114.2 57.8 56.8 114.3 56.4
β 114.1 114.6
Resolution (Å) 50-1.7 50-2.30 30 - 1.85 50-1.75 50-2.5 50-2.03
Completeness (%) 99.7 (100) a 98.5 (97.0) 97.8 (97.8) 97.6 (81.4) 99.8(99.8) 88.8 (78.1)
I/σ(I) 9.3(2.8) 11.1 (2.09) 16.2 (2.15) 8.4(2.5) 6.5 (1.70) 11.8 (2.35)
Rsym b (%) 8.7 (49.8) a 8.2(52.8) 7.3 (59.8) 9.5 (47.4) 9.0(36.8) 9.1 (38.7)
Refinement statistics
Rcryst c (%) 21.74 18.65 21.5 22.11 23.40 20.21
Rfree d (%) 23.61 23.64 24.4 23.89 27.86 22.28
Average B 37.03 54.6 24.5 35.3 43.64 25.8
Ramachandran Statistics
R.m.s.d.
 bond lengths (Å) 0.0051 0.0065 0.0053 0.0057 0.0067 0.0056
 bond angles (°) 1.27 1.31 1.31 1.26 1.33 1.26
 Most favored 91.1 87.0 90.2 90.5 86.3 88.5
 Additionally allowed 8.1 11.9 9.1 9.0 12.5 10.4
 Generously allowed 0.3 0.6 0.3 0.2 0.7 0.6
 Disallowed 0.5 0.5 0.3 0.2 0.5 0.6
a

Numbers in parentheses represent values in the highest resolution shell (last of 10 shells).

b

Rsym = ΣhΣi ∣I(h,i) - <I(h)>∣ / ΣhΣi I(h,i) where I(h,i) is the intensity value of the i-th measurement of h and <I(h)> is the corresponding mean value of I(h) for all i measurements.

c

Rcryst = Σ ∣∣Fobs∣ - ∣Fcalc∣∣ / Σ ∣Fobs∣, where ∣Fobs∣ and ∣Fcalc∣ are the observed and calculated structure factors, respectively.

d

Rfree with a 10% subset of all reflections ever used in crystallographic refinement.