. Author manuscript; available in PMC: 2016 Jun 9.

Published in final edited form as: Biochemistry. 2015 May 28;54(22):3514–3527. doi: 10.1021/acs.biochem.5b00286

Table 3.

Summary of data collection and refinement statistics for CheY•BeF₃⁻•Mn²⁺ complexes.

Diffraction Data	CheY DR + BeF₃⁻, Mn²⁺	CheY DK + BeF₃⁻, Mn²⁺	CheY DY + BeF₃⁻, Mn²⁺	CheY DQ + BeF₃⁻, Mn²⁺
Diffraction Data Statistics

PDB code	3RVL	3RVP	3RVN	3RVJ
Source	APS 22-BM	APS 22-ID	APS 22-BM	APS 22-BM
Space Group	P2₁22₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
a, b, c (Å)	37.63, 72.44, 107.28	53.49, 53.63, 160.42	53.44, 53.61, 161.31	53.58, 53.70, 160.66
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
Wavelength (Å)	0.97933	1.00882	0.97933	1.0
Resolution (Å)^a	50-1.55	50-2.40	50-2.25	50-2.10
(Last Shell) (Å)	1.58-1.55	2.44-2.40	2.29-2.25	2.14-2.10
Unique Reflections	43539	18144	22709	26982
Completeness (Last Shell) (%)	99.3 (96.5)	96.9 (70.7)	99.8 (99.9)	96.3 (91.9)
Average I/σ_I (Last Shell)	18.8 (3.0)	22.3 (2.6)	12.8 (2.7)	14.4 (2.4)
Redundancy (Last Shell)	5.6 (4.0)	6.4 (3.1)	5.0 (4.4)	6.2 (4.7)
Rsym^b (Last Shell) (%)	9.4 (40.3)	7.9 (33.7)	13.9 (53.1)	11.0 (62.4)
Refinement Statistics
Refinement Package	PHENIX 1.7_650	PHENIX 1.7_650	PHENIX 1.7_650	PHENIX 1.7_650
Resolution range (Å)	25.92-1.55	44.58-2.40	27.6-2.25	27.6-2.10
Reflections	42133	17615	21750	26051
Non-solvent atoms^c	1930	1990	1996	1986
Solvent and hetero-atoms^c	453	288	323	325
Molecules in Asymmetric Unit	2	2	2	2
Rms deviation from ideality
Bond lengths (Å)	0.015	0.007	0.007	0.007
Bond angles (°)	1.588	1.058	1.110	1.095
R^d value (%)	15.6	17.3	18.6	17.7
R^d _free (%)	18.2	21.5	22.5	20.1

Resolution limit was defined as the highest resolution shell where the average I/σ_I was >2.

R_merge = Σ_hklΣ_i|I_i(hkl) - <I_(hkl)>|/Σ_hklΣ_II_(hkl).

Non-hydrogen atoms, alternate atoms are counted once.

R = Σ|F_o - F_c|/ΣF_o. ~5% of reflections were used to calculate R_free.