Table 1.

Crystallographic statistics for hITPK1

Dataset	1	3	4
Derivative	Selenomethionine Unliganded	Native-ADP-MnCl2	Native-AMPPNP-MnCl2
Data Collection Site	ALS 5.0.2	ALS 5.0.3	ALS 5.0.3
Wavelength (Å)	0.9713
	0.9797	1.0	1.0
	0.9799
Space Group	C2	P212121	P212121
Resolution Range (Å)	50−2.3 (2.38−2.3)	50−1.8 (1.86−1.8)	50−1.6 (1.66−1.6)
Cell Dimensions (Å)	85.6 126.6 73.4	62.7, 94.3, 130.2	63.2, 94.6, 130.6
Angles (°)	90 115.2 90	90, 90, 90	90, 90, 90
Observations > 1σ	146764
	146713	301489	265667
	148547
Unique reflections	29253
	29194	68169	95421
	29102
Completeness (%)	92.4 (81.2)
	92.0 (72.6)	94.4 (96.8)	91.8 (92.7)
	92.0 (79.9)
<I> / < σI>	29.2 (4.2)
	28.6 (4.1)	26.2 (2.73)	24.1 (2.3)
	28.3 (3.9)
Rmerge§	0.080 (0.30)
	0.087 (0.32)	0.063 (0.67)	0.047 (0.51)
	0.079 (0.31)
Mean Fig. of Merit	0.39
Refinement Statistics:
RMSD bond length (Å) / angle (°)		0.015 / 1.7	0.013 / 1.6
Rwork/Rfree‡		18.2 / 23.1	19.5 / 23.7
RMSD B factor (main chain bond / angle /sidechain bond / angle)		3.0 / 4.2 / 4.3 / 6.1	2.4 / 3.2 / 3.5 / 5.1

^†Figures in parentheses are for the outer resolution shell

^‡

$$R=\raisebox{1ex}{${\displaystyle \sum _{\mathit{\text{h,k,l}}}\left|F_{\mathit{\text{obs}}}\left(\mathit{\text{h,k,l}}\right)-F_{\mathit{\text{calc}}}\left(\mathit{\text{h,k,l}}\right)\right|}$}\!\left/ \!\raisebox{-1ex}{${\displaystyle \sum _{\mathit{\text{h,k,l}}}\left|F_{\mathit{\text{obs}}}\left(\mathit{\text{h,k,l}}\right)\right|}$}\right.$$

^§

$$R_{\mathit{\text{merge}}}=\raisebox{1ex}{${\displaystyle \sum _{\mathit{\text{hkl}}}{\displaystyle \sum _j\left|I_j\left(\mathit{\text{hkl}}\right)-\langle I\left(\mathit{\text{hkl}}\right)\rangle \right|}}$}\!\left/ \!\raisebox{-1ex}{${\displaystyle \sum _{\mathit{\text{hkl}}}{\displaystyle \sum _j\left|I_j\left(\mathit{\text{hkl}}\right)\right|}}$}\right.$$