. Author manuscript; available in PMC: 2008 Nov 2.

Published in final edited form as: J Mol Biol. 2007 Aug 23;373(4):1006–1016. doi: 10.1016/j.jmb.2007.08.040

Table I.

Data collection and refinement statistics.

Data	WT1	WT2	E343K	Pb-inhibited	F110A
Space Group	P2₁2₁2₁	P2₁2₁2₁	P1	P2₁2₁2₁	P2₁2₁2₁
Wavelength	0.98	0.98	0.98	0.98	0.98
Resolution Range (Ǻ)	50.0–2.2	50.0–2.0	50.0–2.2	50.0–2.3	50.0–2.2
Outer Shell	2.33–2.2	2.07–2.0	2.30–2.2	2.38–2.3	2.35–2.2
Unique Observations	89,803	117,326	86,145	71,861	44,989
Completeness (%)	100.0(99.8)^a	99.9(98.3)	95.4(78.8)	94.7(80.0)	99.9(99.8)
R_sym (%)^b	0.08(0.23)	0.06(0.28)	0.08(0.32)	0.06(0.26)	0.07(0.25)
I/σ	32.1(5.3)	27.2(4.7)	28.9(4.2)	24.3(2.4)	31.6(5.1)

Model	WT1	WT2	E343K	Pb-inhibited	F110A
Unit Cell (a, b, c) in Ǻ	88,93,111	87,93,109	61,88,93^c	86,92,109	86,92,109
Protein Atoms	5,790	5,790	11,580	5,790	5,790
Solvent Atoms	427	500	686	182	385
Resolution Limits (Ǻ)	50.0–2.2	50.0–2.0	50.0–2.2	50.0–2.3	50.0–2.2
R_cryst (%)	20.9	20.6	22.2	23.6	22.0
R_free (%)	24.2	23.0	26.1	28.0	26.0
rmsd bonds (Ǻ)	0.007	0.006	0.008	0.009	0.008
rmsd angles ( ° )	1.29	1.27	1.47	1.69	1.55
average B factor (Ǻ²)	30.2	27.1	32.7	54.1	32.9

Numbers in parentheses denote values for the outermost resolution shell.

R_sym = Σ_hkl[Σ_I(|I_hkl,I - <I_hkl>|)]/Σ_hkl,I<I_hkl>, where I_hkl is the intensity of an individual measurement of the reflection with indices hkl and <I_hkl> is the mean intensity of that reflection.

Angles for the triclinic data were α=102.49 β=108.99 and γ=105.55.