Table 4.

Data Collection and Refinement Statistics of HpAFLDA Structures^a

	apo-HpAFLDA	complex of HpAFLDA with MTCF
Unit Cell Data
space group	P1211	P1211
cell parameters	a = 73.29 Å, b = 73.29 Å, c = 157.49 Å	a = 72.90 Å, b = 73.07 Å, c = 157.44 Å
	α = 90.0°, β = 98.6°, γ = 90.0°	α = 90.0°, β = 98.3°, γ = 90.0°
Vm (Å3/Da)	2.2	2.2
no. of subunits in the asymmetric unit	4.0	4.0
Data Collection
beamline	LRL-CAT	LRL-CAT
wavelength (Å)	0.97931	0.97931
temperature (K)	100	100
resolution range (Å)	155.73–2.79 (2.90–2.79)	155.79–1.89 (1.92–1.89)
total no. of observed reflections	140666 (14721)	494028 (24293)
no. of unique reflections	39040 (4432)	129546 (6388)
Rmerge (%)b	22.7 (105.7)	12.1 (68.3)
CC1/2 (%)	97.7 (54.7)	99.2 (66.4)
〈I/σ(I)〉c	5.0 (1.3)	6.5 (1.9)
completeness (%)	94.2 (95.7)	98.8 (98.1)
multiplicity	3.6 (3.3)	3.8 (3.8)
Wilson B-factor (Å2)	34.7	21.0
Refinement
Rwork (%)d	25.0	23.1
Rfree (%)e	28.7	26.9
no. of atoms	12744	14029
protein	12570	12904
ligand	–	84
solvent	174	1041
model quality
root-mean-square deviation from ideal values
bond lengths (Å)	0.006	0.003
bond angles (deg)	0.98	0.73
average B-factor
protein atoms (Å2)	41.3	26.2
ligand atoms (Å2)	–	28.8
waters (Å2)	30.5	31.4
Ramachandran plotf
most favored regions (%)	94.1	96.6
allowed regions (%)	5.4	3.2
outlier regions (%)	0.5	0.2
PDB entry	7LKJ	7LKK

^aValues in parentheses refer to the highest-resolution shell.

^bR_merge = [Σ_hklΣ_i|I_i(hkl) − 〈I(hkl)〉|]/Σ_hklΣ_i〈I_i(hkl)〉, where I_i(hkl) is the intensity of the ith measurement of reflection (hkl) and 〈I(hkl)〉 is its mean intensity.

^cI is the integrated intensity, and σ(I) is its estimated standard deviation.

^dR_work = (Σ_hkl|F_o − F_c|)/Σ_hklF_o, where F_o and F_c are the observed and calculated structure factors, respectively.

^eR_free is calculated as described for R_work but from a randomly selected subset of the data (5%), which were excluded from the refinement calculation.

^fCalculated by MOLPROBITY.