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. Author manuscript; available in PMC: 2018 Sep 7.

Published in final edited form as: J Struct Biol. 2018 Apr 4;203(2):135–141. doi: 10.1016/j.jsb.2018.04.001

Table 1.

Data collection and refinement statistics (molecular replacement).

	AmpKR2	AmpKR2 G355T/Q364H
Data collection
Space group	P1	P1
a, b, c (Å)	61.319 63.564 71.886	61.066 63.627 71.586
α,β,γ (°)	73.094 67.196 89.759	72.670 67.211 89.879
Resolution (Å)	50–1.80	50–1.96
R_merge	0.065 (0.265)	0.10 (0.368)
I/σI	9.8 (2.0)	8.6 (2.0)
Completeness (%)	91.6 (89.5)	94.6 (90.6)
Redundancy	1.9 (1.8)	1.8 (1.6)
Refinement
Resolution (Å)	50–1.8	50–1.96
No. reflections	76,537	60,085
R_work/R_free	0.18/0.22	0.18/0.22
No. atoms
Protein	6938	6946
NADP⁺	96	96
8H6^a	52	52
Water	266	102
B-factors
Protein	24	32
NADP⁺	19	25
8H6^a	43	51
Water	24	27
Rmsd
Bond lengths (Å)	0.009	0.007
Bond angles (°)	0.943	1.088

^a

(2D)-2-methyl-3-oxopentanoyl-pantetheine.