Table 1. X-ray data collection and refinement statistics.

	PQB (Bragg dark)	PQB (Laue dark)	(Laue light)
Data collection*
Wavelength, ņ	0.9		0.9-1.4
Data range, Å	42-2.9		42-2.9
Observations	445,487	373,404		366,170
Unique reflections	62,939	52,845		49,977
Redundancy‡	7.1	7.1		6.5
Rsym (%)	8.7 (44.7)	8.1 (12.1)		9.8 (12.8)
Resolution, Å	2.9		3.27
Completeness§ (%)	99.5 (95)	88.2 (62.3)		83.1 (50.8)
I/σ¶	23.0 (3.8)	16.0 (1.9)		12.4 (1.5)
Refinement∥
No. of reflections used	61,245	45,590		41,648
No. of atoms in model	10,136	10,113		10,113
Rcryst (%)	20.1	25.2		27.1
Rfree** (%)	22.8	27.1		29.6
rmsd bond length, Å	0.008	0.009		0.010
rmsd bond angles, °	1.5	1.6		1.6
RQAQ††	0.55	—		—
RQBQ††	0.35	—		—

^*Crystal dimensions (μm): monochromatic, 500 × 500 × 800; Laue, 150 × 300 × 600; 250 × 350 × 800; 250 × 350 × 700; 100 × 250 × 600; 150 × 150 × 300. Space group: P4₃2₁2. Unit cell dimensions: 223.5 × 223.5 × 112.5 Å.

^†Wavelength for Laue data collection corresponds to that used during scaling.

^‡Laue data redundancy is calculated from single reflections used in scaling whereas completeness is calculated following harmonic deconvolution.

^§Completeness for the Laue datasets reported by for the restricted resolution range 42-3.27 (3.44-3.27): for the resolution range 42-2.9 (3.0-2.9) Å the completeness is 71.6% (19.5%) for the dark dataset and 65.3% (13.1%) for the light dataset.

^¶I/σ for the Laue datasets estimated from F and σ(F), using the relations I = F², σ(I)/I = 2σ(F)/F. At the resolution limit (3.44-3.27 Å), the values of I/σ are 4.2 and 3.2 for the dark and light datasets, respectively.

^∥Monochromatic refinement statistics are for the final model including Q_B. Laue refinement statistics are from a single round of simulated annealing and minimization starting from the refined monochromatic model, omitting Q_B.

^**R_free calculated from 10% of dataset formonochromatic refinement, from 5% of dataset for Laue refinement.

^††Relative Quinone Quality factor, see ref. 21.