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. Author manuscript; available in PMC: 2009 Mar 1.
Published in final edited form as: Structure. 2008 Sep 10;16(9):1368–1377. doi: 10.1016/j.str.2008.05.015

Table 1.

Crystallographic statistics. Numbers in parentheses indicate statistics for the outermost shell.

Crystal Thio intermediate DAD TS structure
Diffraction Data
Space group P212121 P212121
Unit cell (Å) 46.5, 60.4, 107 45.8, 59.7,106
Resolution 2.5 Å 1.9 Å
Measured reflections 40,888 60,754
Unique reflections 10,834 22,339
Completeness (%) 99.5 (96.0) 99.6 (96.4)
Avg I/Sigma 14.3 15.2
Multiplicity 2.1 3.2
Rmerge 0.11 (.45) 0.10 (.37)
Refinement
Resolution range (Å) 2.5 50–1.9
Reflections 10834 22339
Working 10287 21169
Test (5%) 547 1170
Total atoms 1982 2039
Protein 1845 1770
peptide 68 92
S-alkylamidate 40 -------
Water molecules 87 145
R (%) 22.4% 19.7%
Rfree (%) 24.5% 22.9%
rmsd
Bond lengths (Å) 0.015 .016
Bond angles (°) 1.6 1.4