Table 3. Crystallographic statistics for the AcAChBP–4 complex.

Values in parentheses are for the highest resolution shell.

Data statistics
Unit-cell parameters (Å, °)	a = 209.5, b = 132.9, c = 131.1, α = 90.0, β = 102.5, γ = 90.0
Space group	C2
Wavelength (Å)	0.976
Subunits per asymmetric unit	10
Resolution range (Å)	127.97–1.72 (1.75–1.72)
Total No. of reflections	1225936 (25553)
Unique reflections	353432 (12162)
Multiplicity	3.5 (2.1)
R merge †	0.07 (0.82)
R p.i.m.	0.064 (0.794)
Wilson B factor (Å2)	25.07
Completeness (%)	95.5 (66.6)‡
〈I/σ(I)〉	7.6 (0.6)§
CC1/2 ¶	0.993 (0.435)
Refinement
Resolution range (Å)	90.12–1.72
R work/R free †† (%)	16.2/19.2
No. of reflections for R work/R free	335977/17388
No. of protein residues	2058
No. of NAG molecules	10
No. of molecules of 4	10
No. of phosphate molecules	10
No. of glycerol molecules	40
No. of water molecules	2899
No. of chloride ions	10
No. of potassium ions	10
R.m.s.d.s
Bond lengths (Å)	0.013
Angles (°)	1.84
Ramachandran plot
Residues in favored regions (%)	98.77
Residues in allowed regions (%)	1.23
Mean B factors (Å2)
Protein atoms (subunit A–J)	30.1/29.2/29.7/28.4/30.6/29.8/31.5/31.8/33.4/34.5
NAG molecules (subunit A–J)	93.7/90.2/108.6/87.6/99.5/97.1/104.2/103.6/100.2/92.6
Water molecules	46.0
Ligand 4 (subunit A–J)	28.1/27.9/23.5/22.2/27.9/29.9/23.7/32.4/33.3/31.5
Phosphate ions (subunit A–J)	58.1/54.2/57.4/63.8/49.2/49.5/56.4/71.9/52.6/58.0
Glycerol molecules	59.9
Chloride ions (subunit A–J)	33.7/34.6/32.0/32.9/33.5/34.0/37.9/35.2/35.9/37.8
Potassium ions (subunit A–J)	37.3/37.4/38.6/40.0/39.5/40.5/41.3/40.5/43.2/44.2
PDB code	6t9r

^† R _merge = , where I_i(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the mean value of I_i(hkl) for all i measurements.

^‡Completeness was <70% in the highest resolution shell owing to the use of a square detector for data collection.

^§〈I/σ(I)〉 = 2.0 at 1.90 Å resolution.

^¶Pearson correlation coefficient.

^†† R _work = , where F _obs is the observed structure-factor amplitude and F _calc is the structure-factor amplitude calculated from the model. R _free is the same as R _work except that it was calculated using a subset (5%) of data that were excluded from refinement calculations.