Table 3.

Data collections and refinement statistics

NMAT Complex	Apo	NaMN bound	NaAD bound
Data Collection
Space Group	P61	P61	C2221
Unit Cell dimensions:
a, b, c (Å)	a=b=97.026, c=85.095	a=b=95.895, c=84.532	142.87, 103.07, 91.73
Resolution (Å)	2.5	2.6	1.75
No. reflection recorded	92,086	74,602	277,908
No. averaged reflections	14,956	13,586	68,050
Rmerge (%)	8.3(45.8)	8.2(65.1)	5.3(35.0)
I/σI	25.7(2.6)	27.6(2.7)	37.8(2.3)
% Completenessa	94.7(93.1)	99.8(98.3)	97.6(83.9)
Refinement
Resolution Range	20.0 – 2.5	20.0 – 2.6	20.0 – 1.75
No. Reflections in Working Set	14,226	12,955	64,585
No. Reflections in Test Set	735	658	3,465
Rcryst (%)b	21	20.4	21.9
Rfree (%)c	26.2	28.4	25.7
Figure of meritd	0.792	0.774	0.804
Average B-factor (Å2)	44	51.4	32.9
No. water molecules	125	130	417
No. glycerol molecules	4	6	0
No. NaMN molecules	0	1	0
No. Co2+ molecules	2	2	0
No. NaAD molecules	0	0	3
No. sulfate molecules	0	0	4
RMSD from ideal geometry:
Bond Lengths (Å)	0.009	0.011	0.010
Bond Angles (degrees)	1.47	1.5	1.43
Dihedral angles (degrees)	23.4	23.2	22.6
Improper angles (degrees)	1.02	1.06	2.7
Ramachandran Plot
Most Favored (%)	97.9	98.8	100
Allowed (%)	1.5	0.6	0
Disallowed (%)	0.6	0.6	0

^aCompleteness for I/σ(I) >1.0, high-resolution shell in parentheses.

^bR_cryst = Σ || F_o |−|F_c ||/Σ| F_o |

^cR_free was calculated against 5% of the reflections removed at random

^dFigure of merit = (| ΣP (α)e^iα/ΣP (α) |), where α is the phase and P(α) is the phase probability distribution