Table 1.

X-ray diffraction and refinement statistics. The structures of the enzyme bound compound are shown for clarity. Parentheses indicate units. Brackets indicate additional information regarding that value. A.S.U., asymmetric unit; r.m.s., root mean square. R_sym = Σ|I_i − <I_i>| / Σ|I_i|, where I is the intensity of a given reflection and <I> is the average intensity for that reflection. R_work and R_free = Σ||F_obs| − |F_calc||/Σ|F_obs|, where F_obs and F_calc are the observed and calculated structure factor amplitudes, respectively. R_free is calculated from a set of reflections chosen randomly. These data are equal to 5% of the unique reflections and were not used for model refinement or calculation of the R_work value.

Resolution range (Å) [highest shell]	50.00-1.20 [1.22-1.20]	50.00-1.63 [1.67-1.63]	50.00-1.50 [1.53-1.50]
Space group	P3221	P3221	P3221
a, b (Å)	80.7	80.7	81.2
c (Å)	67.2	67.2	67.4
Total reflections [unique reflections]	822470 [75266]	348061 [32308]	237786 [40655]
Completeness (%) [highest shell]	95.0 [92.6]	99.7 [99.2]	98.5 [97.5]
Redundancy [highest shell]	10.9 [10.7]	10.8 [10.1]	5.8 [5.7]
Average I/σ (I) [highest shell]	16.0 [4.1]	11.7 [3.3]	13.9 [3.6]
Rsym (%) [highest shell]	5.0 [30.0]	6.5 [38.1]	6.2 [44.9]
Atoms/A.S.U	2,218	2,127	2,010
Rwork (%)	15.4	13.5	18.2
Rfree (%)	17.5	17.8	20.5
Average B-factor protein (Å2)	16.6	20.9	22.2
Average B-factor ligand (Å2)	14.1	18.9	21.3
Average B-factor solvent (Å2)	27.0	31.3	29.5
Ligand occupancy (%)	100	100	100
r.m.s. bonds (Å)	0.005	0.005	0.006
r.m.s. angles (°)	1.09	0.95	0.99
Ramachandran favored (%)	96.9	96.9	96.9
Ramachandran disallowed (%)	0.0	0.0	0.0
Coordinate Error (Å)	0.14	0.17	0.34