Table 1:

Crystallographic data collection and refinement statistics for EIZS variants.

	WT-EIZS 3 Mg2+, Neridronate	WT-EIZS 3 Mg2+, Pamidronate	WT-EIZS 3 Mg2+, Risedronate	F96M-EIZS 3 Mg2+, PPi, BTAC	F96M-EIZS 3 Mg2+, Risedronate	F96S-EIZS 3 Mg2+, Neridronate
Unit Cell
Space Group	P21	P21	P21	P21	P21	P21 21 2
a, b, c (Å)	51.5, 46.8, 74.8	52.5, 46.9, 75.5	53.0, 47.0, 75.5	51.6, 47.0, 75.1	52.8, 47.1, 75.4	46.7, 76.2 108.3
α, β, γ (°)	90.0, 98.3, 90.0	90.0, 96.7, 90.0	90.0, 96.1, 90.0	90.0, 97.8, 90.0	90.0, 96.3, 90.0	90.0, 90.0, 90.0
Data Collection
Laboratory	NSLS-II	NE-CAT	NE-CAT	NSLS-II	NE-CAT	NE-CAT
Beamline	17-ID-1 AMX	24-ID-C	24-ID-C	17-ID-1 AMX	24-ID-C	24-ID-C
Detector	Dectris Eiger 9M	Dectris Pilatus 6M-F	Dectris Pilatus 6M-F	Dectris Eiger 9M	Dectris Pilatus 6M-F	Dectris Pilatus 6M-F
Resolution (Å)	1.4	1.9	2.2	1.3	1.5	1.6
Total/unique no. of reflections	225,592/69,464	88,651/28,497	50,959/18,422	284,360/84,334	192,231/58,620	326,916/51,746
Rmergea,b	0.098 (0.539)	0.120 (0.697)	0.195 (0.534)	0.092 (0.529)	0.100 (0.852)	0.127 (1.097)
Rpima,c	0.063 (0.347)	0.081 (0.480)	0.138 (0.393)	0.058 (0.328)	0.065 (541)	0.055 (0.461)
CC1/2a,d	0.994 (0.559)	0.988 (0.578)	0.919 (0.606)	0.995 (0.571)	0.982 (0.694)	0.997 (0.692)
I/σ(I)a	6.3 (2.2)	8.5 (4.2)	4.3 (3.2)	6.3 (2.2)	6.1 (2.1)	8.9 (2.0)
Redundancya	3.2 (3.3)	3.1 (3.1)	2.8 (2.7)	3.4 (3.5)	3.3 (3.3)	6.3 (6.5)
Completeness (%)	99.8 (100.0)	98.3 (98.4)	97.0 (96.5)	96.3 (93.6)	99.1 (99.7)	99.8 (100.0)
Refinement
Reflections used in refinement/test set	69,429/6,902	28,445/2,797	18,373/1,840	84,302/8,219	58,547/5,853	51,644/5,110
Rworka,e	0.194 (0.276)	0.185 (0.251)	0.218 (0.259)	0.177 (0.244)	0.215 (0.314)	0.189 (0.282)
Rfreea,e	0.239 (0.322)	0.229 (0.313)	0.281 (0.339)	0.197 (0.268)	0.246 (0.343)	0.210 (0.298)
Number of nonhydrogen atoms
Protein	2772	2704	2686	2735	2694	2829
Ligands	64	21	25	37	25	24
Solvent	228	183	90	199	229	249
Average B factors (Å2)
Protein	16	23	20	15	22	19
Ligands	29	22	19	21	19	22
Solvent	27	28	19	23	29	30
RMS deviation from ideal geometry
Bonds (Å)	0.01	0.01	0.01	0.01	0.01	0.01
Angles (°)	1.2	1.1	1.2	1.1	1.1	1.1
Ramachandran plot (%)
Favored	99.41	98.82	98.52	99.11	99.11	97.06
Allowed	0.59	1.18	1.48	0.89	0.89	2.29
Outliers	0	0	0	0	0	0.65
PDB Accession Code
PDB ID:	7KJF	7KJ8	7KJ9	7KJG	7KJD	7KJE

^aValues in parentheses refer to data in the highest shell.

^b$R_{\mathit{\text{merge}}}=\sum hkl\sum i\left|I_{i,hkl}-{\langle I\rangle }_{hkl}\right|/{\sum }_{hkl}{\sum }_i{I}_{i,hkl}$, where ${\langle I\rangle }_{hkl}$ is the average intensity calculated for reflection hkl from replicate measurements.

^c$R_{p.i.m.}=(\sum hkl{\left(1/\left(N-1\right)\right)}^{1/2}\sum i\left|I_{i,hkl}-{\langle I\rangle }_{hkl}\right|)/{\sum }_{hkl}{\sum }_i{I}_{i,hkl}$ where ${\langle I\rangle }_{hkl}$ is the average intensity calculated for reflection hkl from replicate measurements and N is the number of reflections.

^dPearson correlation coefficient between random half-datasets.

^e$R_{\mathit{\text{work}}}=\sum ||F_o|-|F_c||/\sum |F_o|$ for reflections contained in the working set. |F_o| and |F_c| are the observed and calculated structure factor amplitudes, respectively. R_free is calculated using the same expression for reflections contained in the test set held aside during refinement.