Table 2.

Data collection and refinement statistics for the subtilisin/CI2 complex

Data set	Statistics
Space group	P212121
Unit cell, Å	a = 54.33, b = 56.60, c = 118
Resolution range, Å	29.7–1.5
Unique reflections	57,374
Completeness, %	96.8 (88.9)
Multiplicity	6.5 (5.0)
I/SD	15.3 (4.3)
Rsym, %	7.2 (34)
Rcryst/Rfree, %	16.9/18.8
rmsd bonds, Å/angles, °	0.007/1.4
Average B factor for protein, Å2	10.4
Average B factor for water, Å2	24.3

Outer shell (1.58–1.50 Å) values are given in parentheses.

^*I, intensity; SD, standard deviation.

^† R_sym = Σ|I − 〈I〉|ΣI × 100%.

^‡ R_cryst = Σ|F_obs − F_calc|/ΣF_obs × 100%.

^§ rms deviations from ideal geometry.