Table 2. Data collection and refinement statistics for the HGPRT-I.ANPs and HGXPRT.ANPs complexes.

	HGPRT-I				HGXPRT
Complex	compound 6	compound 7	compound 1	compound 2	compound 7	compound 2
Crystal parameters
a, b, c (Å)	116.0, 93.9, 44.7	44.7, 94.4, 110.0	94.9, 108.9, 45.0	89.5, 94.6, 109.7	61.3, 107.8, 117.7	61.3, 107.3, 117.4
α, β, γ(°)	90, 107.8, 90	90, 90, 90	90, 90, 90	90, 90, 90	90, 96.3, 90	90, 96.61, 90
Space group	C 21	P 2 2 21	P 2 2 21	P 2 2 21	P 21	P 21
Crystal size (mm)	0.3 x 0.1 x 0.05	0.3 x 0.3 x 0.1	0.3 x 0.3 x 0.1	0.3 x 0.1 x 0.05	0.2 x 0.1 x 0.05	0.2 x 0.1 x 0.05
Diffraction data
Resolution range (Å)	46.94–1.76	47.53–1.80	47.44–1.84	47.44–1.99	48.97–2.64	48.75–2.28
Observations	163324 (7357)	460142 (22439)	290920 (15619)	606011 (35194)	155191 (14848)	524870 (33272)
Unique reflections	44556 (2210)	43878 (2272)	41021 (2386)	64145 (3961)	44654 (4395)	68796 (4561)
Completeness (%)	98.9 (85.8)	98.8 (88.0)	99.6 (96.0)	99.0 (87.6)	99.2 (94.0)	99.9 (98.6)
Rmerge	0.142 (0.88)	0.133 (0.929)	0.160 (0.82)	0.181 (0.688)	0.076 (0.651)	0.102 (0.726)
Rp.i.m.	0.08 (0.561)	0.045 (0.316)	0.066 (0.371)	0.061 (0.240)	0.048 (0.521)	0.043 (0.309)
<I>/<σ(I)>	8.2 (1.5)	11.3 (2.6)	12.4 (2.4)	12.3 (3.7)	8.8 (1.3)	12.4 (2.0)
Refinement
Resolution limits (Å)	1.760	1.79	1.84	1.99	2.638	2.280
Rwork	0.158	0.183	0.151	0.163	0.191	0.174
Rfree	0.192	0.203	0.189	0.198	0.249	0.216
RMSD bond lengths (Å)	0.018	0.012	0.016	0.009	0.003	0.004
RMSD angles (o)	1.561	1.223	1.389	0.998	0.594	0.604
Clashscore*	6.02	6.25	5.31	5.63	8.23	4.54
Components of the asymmetric unit
Dimers	1	1	1	3	3	3
Visible amino acids	A: 2–80,101–204 B: 5–80,103–205	A: 4–80,103–204 B: 4–80, 103–198	A: 5–84,101–199 B: 4–81,102–202	A: 5–84, 101–200 B: 5–84, 103–205 C: 5–81, 103–199 D: 5–81, 103–201	A: 9-114/ 130–234 B: 8-114/ 130–234 C: 8-114/ 132–234 D: 8-114/ 133–234 E: 8-114/ 132–234 F: 8-114/ 131–234	A: 8-115/ 129–234 B: 8-114/ 130–234 C: 9-114/ 132–234 D: 9-114/ 132–234 E: 9-115/ 128–234 F: 8-114/ 129–234
Ligands	PP352 (6) x 2, SO4 x 1, PEG x 2, Tris x 2	PP365 (7) x 2, PEG x 2	DA-XII-6 (1) x 2, SO4 x 2, PEG x 2	DA-XIII-44 (2) x 4, PEG x 4	PP365 (7) x 6	DA-XIII-44 (2) x 6
Waters	418	287	467	684	53	658
Mg2+	2	0	2	8	2	8
Ramachandran plot (%)
Favoured	97.2	96.8	97.1	96.9	96.48	97.8
Outliers	0	0	0.29	0.29	0.16	0.00

Values in parentheses are for the outer resolution shell.

$R_{merge}={\sum }_{hkl}{\sum }_i\left|I_i\left(hkl\right)-\left(I\left(hkl\right)\right)\right|/{\sum }_{hkl}{\sum }_i{I}_i\left(hkl\right)$

$R_{p.i.m.}={\sum }_{hkl}{{\left[\frac{1}{\left[N\left(hkl\right)-1\right]}\right]}^{1/2}\sum }_i\left|I_i\left(hkl\right)-\left(I\left(hkl\right)\right)\right|/{\sum }_{hkl}{\sum }_i{I}_i\left(hkl\right)$

where I_i(hkl) is the observed intensity and I(hkl) is the average intensity obtained from multiple observations of symmetry related reflections. *Clashscores defined as the number of bad overlaps ≥ 0.4 Å per thousand atoms.