Table 1.

Summary of data collection and refinement statistics

Lattice	F432	F432	F432	F432	F432	F432	P21212
BeF3−(−/+)	+	+	+	−	−	−	+
pH	10.5	8.4	7.5	10.5	8.4	7.5	6.0
Data collection
Wavelength (Å)	0.979	1.072	1.072	0.979	0.979	0.979	1.072
Cell a=	198.7	197.8	197.9	198.8	198.3	197.1	54.2
(Å) b=	198.7	197.8	197.9	198.8	198.3	197.1	54.2
c=	198.7	197.8	197.9	198.8	198.3	197.1	54.2
α=β=γ =	90°	90°	90°	90°	90°	90°	90°
Resolutiona (Å)	2.0	2.0	2.0	2.1	2.2	2.0	2.0
Rsym b	0.058/	0.068/	0.071/	0.100/	0.097/	0.078/	0.052/
	(0.236)	(0.377)	(0.261)	(0.358)	(0.331)	(0.251)	(0.080)
Completeness (%)	99.9 /	99.9/	96.9 /	99.9 /	99.7/	97.1/	99.4
	(99.5)	(100.0)	(98.5)	(98.7)	(100.0)	(97.0)	(99.3)
I/σI	34.9/	35.7/	35.5/	21.3/	22.8/	22.0/	38.6/
	(7.1)	(7.0)	(8.2)	(6.3)	(8.0)	(6.6)	(21.5)
Refinement
Resolutiona (Å)	2.0	2.0	2.0	2.1	2.3	2.0	2.0
Rworking c	0.210	0.220	0.212	0.197	0.193	0.200	0.186
Rfree d	0.224	0.246	0.228	0.207	0.220	0.213	0.232
No. of reflections	20,589	20,593	20,015	17,947	13,445	19,511	7,864
No. of protein atoms	1058	1067	1090	1083	1090	1078	1097
Small moleculese
Mg2+	1	1	1	−	−	−	1
BeF3−	1	1	1	−	−	−	1
Water	81	53	89	80	87	86	90
CAPS	2	−	−	2	−	−	−
Tris	−	1	−	−	1	−	−
Sulfate	1	1	1	1	1	1	−
Glycerol	−	1	−	−	1	−	−
Acetyl group	−	−	−	−	−	−	1
r.m.s.d. values from ideality
Bond lengths (Å)	0.010	0.013	0.011	0.011	0.013	0.011	0.008
Bond angles (°)	1.250	1.281	1.220	1.184	1.217	1.409	1.116
B-valuef (Å2)	25.60	28.76	24.13	20.04	21.28	27.45	10.92

Values corresponding to highest resolution shells are shown in parentheses.

^aHigh resolution limits for data collection and refinement are indicated.

^b${\mathit{R}}_{\mathit{sym}}=\frac{\Sigma \mid {\mathit{I}}_{\mathit{obs}}-{\mathit{I}}_{\mathit{avg}}\mid }{\Sigma {\mathit{I}}_{\mathit{avg}}}$, where I_obs = observed integrated intensity and I_avg = average integrated intensity from multiple measurements.

^c${\mathit{R}}_{\text{working}}=\frac{\Sigma \mid {\mid {\mathit{F}}_{\mathit{obs}}\mid }_{\left(\mathit{hkl}\right)}-{\mid {\mathit{F}}_{\mathit{calc}}\mid }_{\left(\mathit{hkl}\right)}\mid }{\Sigma {\mid {\mathit{F}}_{\mathit{obs}}\mid }_{\left(\mathit{hkl}\right)}}$, where F_obs and F_calc are the observed and calculated structure factor amplitudes for hkl indices, respectively.

^dR_free is identical to R_working but is calculated from 10% of the reflections set aside as a disjoint set prior to refinement.

^eNumber of small molecules in each case are indicated.

^fOverall B-value includes all atoms in a given model.