TABLE 1.

Reflection data and structure refinement

Data set	Se-PhoPN			PhoPN-Mn2+
	λ1 (edge)	λ2 (peak)	λ3 (remote)
Wavelength (Å)	0.9788	0.9785	0.9611	0.934
Resolution (Å)	33.3-1.56	33.3-1.56	33.3-1.6	27.1-1.6
Observations	515,316	492,358	493,128	224,913
Unique reflections	20,664	20,770	20,710	18,249
Completeness (%) (overall/last shell)a	99.0/99.0	99.6/99.6	99.4/99.4	92.0/92.0
Redundancy	5.2/4.7	7.1/6.6	6.4/5.9	6.1/4.3
Rsym overall/last shell	0.053/0.284	0.045/0.280	0.055/0.292	0.091/0.187
Overall figure of merit		0.50 (SOLVE)
Refinement
Resolution				27.1-1.6
No. of molecules in the asymmetric unit				1
No. of protein atoms (including hydrogens)				1,925
No. of solvent molecules				177
No. of manganese ions				1
No. of sodium ions				2
No. of reflections (work/test)				17,225/878
Crystallographic R factor/Rfree				0.186/0.233
Mean temperature factor (Å2)				17.5

^aThe resolution ranges in the highest bin are 1.65 to 1.56 and 1.69 to 1.60 Å for Se-PhoPN and PhoPN-Mn²⁺, respectively