Table 1. Data, refinement and model statistics.

Values in parentheses are for the outer shell.

Data collection
Resolution (Å)	2.10 (2.21–2.10)
Space group	P1
Unit-cell parameters (Å, °)	a = 44.62, b = 120.11, c = 132.41, α = 115.40, β = 94.64, γ = 96.55
Total No. of observations	468901 (59549)
Total No. of unique observations	133741 (18498)
R merge † (%)	11.1 (40.4)
Mean I/σ(I)	7.5 (2.9)
Completeness (%)	93.8 (88.6)
Multiplicity	3.5 (3.2)
Refinement statistics
R work ‡ (%)	20.03
R free § (%)	22.94
No. of residues	1542
No. of water molecules	471
Ligands
Mn2+ ions	8
Polyethylene glycol (PEG)	1
1-Deoxy-1-thio-heptaethylene glycol (PE7)	3
R.m.s.d., bond lengths (Å)	0.010
R.m.s.d., bond angles (°)	1.205
Ramachandran plot analysis
Most favoured (%)	94.7
Additionally allowed (%)	4.9
Disallowed (%)	0.3

^† R _merge = , where I _i(hkl) is the intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the average intensity.

^‡ R _work = .

^§ R _free was calculated as for R _work but on 5% of the data excluded from the refinement calculation.