. Author manuscript; available in PMC: 2011 Jan 20.

Published in final edited form as: J Am Chem Soc. 2010 Jan 20;132(2):816–823. doi: 10.1021/ja908850p

Table 1.

Data collection and refinement statistics

Data collection
Space group	P3₁21
Cell dimensions - a, b, c (Å)	56.0, 56.0, 165.9
Wavelength (Å)	0.97946
Resolution (Å)	1.25
Reflections, observed / unique	416669 / 84295
R_sym	5.5 (60.8)
I / σI	13.6 (2.1)
Completeness (%)	99.8 (99.9)
Redundancy	4.5 (4.3)
Refinement
Resolution (Å)	41.9 – 1.25
Reflections, work / free	80064 / 4208
R_work / R_free	0.150 / 0.174
Molecules in the asymmetric unit	1
Atoms
- protein	2151
- ligands/ions	1 HEPES / 8 CA²⁺ / 1 Cl^-
- water	515
B-factors
- protein	19.4
- ligands/ions	24.7 / 24.9 / 20.9
- water	38.2
rms deviations
- bond lengths (A)	0.009
- bond angles (°)	1.3

The values in parentheses are for the highest-resolution shell, 1.3 Å - 1.25 Å. One crystal was used for the data collection.