Table 1.

Data Collection and Refinement Statistics for Irp3 Holo Structures

	NADP+-bound	NADP+- and HPTT-bound
Data Collectiona
wavelength (Å)	0.9795	1.1887
space group	P21	P21
cell dimensions [a, b, c (Å); β (deg)]	41.44, 148.51, 65.01; 95.62	41.39, 148.55, 65.40; 95.30
resolution (Å)	39.74–1.45 (1.53–1.45)	39.42–1.28 (1.34–1.28)
R sym b	0.088 (0.850)	0.056 (0.488)
R meas	0.095 (0.922)	0.066 (0.588)
R pim	0.036 (0.352)	0.035 (0.322)
total no. of observations	934414 (131446)	696955 (78679)
total no. of unique observations	136095 (19678)	196862 (25144)
mean I/sd(I)	12.0 (2.1)	12.5 (2.5)
completeness (%)	98.4 (97.5)	96.7 (84.6)
redundancy	6.9 (6.7)	3.5 (3.1)
Wilson B factor (Å2)	15.28	14.26
Refinement
resolution (Å)	39.74–1.45 (1.47–1.45)	36.04–1.28 (1.29–1.28)
R cryst c	0.159 (0.260)	0.162 (0.286)
R free	0.179 (0.280)	0.174 (0.296)
total no. of unique observations	136023 (3993)	196796 (3750)
no. of non-hydrogen atoms
protein	5630	5715
NADP+	96	144
HPTT-COOH		40
solvent	8	24
water	457	474
root-mean-square deviation for bonds (Å)	0.008	0.011
root-mean-square deviation for angles (deg)	1.147	1.16
overall mean B factor (Å2)	20.54	20.6
protein	19.98	19.98
NADP+	18.35	21.13
HPTT-COOH		23.42
Ramachandran plot analysisd (%)
favored region	97.08	97.01
allowed region	2.92	2.99
outlier region	0.00	0.00

^aData indexed and scaled with XDS.

^b$R_{\mathrm{sym}}={\sum }_h\mid I_h-\langle I\rangle \mid ∕{\sum }_h{I}_h$, where I_h is the intensity of reflection h and 〈I〉 is the mean intensity of all symmetry-related reflections.

^c$R_{\mathrm{cryst}}=\sum \Vert F_{\mathrm{o}}\mid -\mid F_{\mathrm{c}}\Vert ∕\sum \mid F_{\mathrm{o}}\mid$, where F_o and F_c are observed and calculated structure factor amplitudes, respectively. Five percent of the reflections was reserved for R_free.

^dCalculated with MolProbity.