Table 3.

Data collection and refinement of the receptor-binding and catalytic fragment (residues 109 to 666) with synchrotron data

Data collection (13.2 to 1.56 Å/1.60 to 1.56 Å)
Total measurements	277,488/8131
Unique reflections	77,437/4497
Rmerge (%)a	7.7/16.2
Completeness (%)	92.1/46.0
Refinement (8.0 to 1.56 Å)
Unique reflections for I > 0σ(I)	76,961
Active protein atoms (excl. H)	4107
Active water atoms	365
R.m.s. bonded B-factors (Å2)	2.7
R.m.s-deviation from target values:
	Bond length (Å)	0.010
Bond angles (deg.)	1.65
R-factor (%)b for I 0σ(I)	17.1

^aR_merge =∑_h∑_i|I(h, i)| − |〈I(h)〉|/∑_h∑_iI(h, i); where I(h, i) is the intensity of the ith measurement of the reflection h, 〈I(h)〉 is the mean of h for all I measurements of h. The sum is over all reflections.

^bR=(Σ|F_o − F_c|)/ΣF_o; where F_o is the observed and F_c is the structure factor amplitude calculated from the model. The sum is over all reflections.