TABLE 1.

Data collection and refinement statistics

Values in parentheses refer to the highest resolution shell. All x-ray data were collected with 1.1-Å radiation. 5% of the reflections were randomly assigned to the test set and were excluded from refinement.

Parameters	hGGT1-Glu	hGGT1-iodide
PDB code	4DGX	4GG2
Data collection
Space group	C2221	C2221
Unit cell lengths a, b, c (Å)	105.5, 125.2, 104.5	105.7, 126.7, 104.6
Resolution range (Å)	1.67–47.1	2.20–47.2
High resolution bin (Å)	(1.67–1.76)	(2.20–2.26)
No. of unique reflections (test set)	78,680 (3970)	34,297 1864)
Completeness (%)	98.3 (90.2)	95.3 (73.2)
Multiplicity	6.3 (4.6)	18.5 (10.6)
Rmerge (%)a	7.6 (74.0)	10.8 (54.7)
Rmeas(%)b	8.2 (83.0)	11.1 (57.4)
Rp.i.m.(%)c	3.2 (13.0)	2.5 (16.3)
Mean I/σ(I)	16.2 (2.1)	26.2 3.3)
B factor from Wilson plot (Å2)	17.2	26.9
Refinement
Resolution range (Å)	1.67–47.1	2.21–44.0
R factor (%)	14.5	14.0
Free R factor (%)	17.4	18.3
Protein atomsd	4538	4216
Ligand atoms	5	5
Anions	2	10
Water molecules	712	387
Mean B (Å2), subunit A, B	25.6, 21.0	30.5, 28.0
Mean B (Å2), ligand, anions, water	26.3, 13.7, 33.7	28.9, 44.6, 36.5
All-atoms clashscoree	1.6	4.91
Ramachandran plot: favored/outliers (%)	97.7, 0.19	97.4, 0.19
No. of Cβ deviationse	0	0
Rotamer outliers (%)	0.19	2.62
Root mean square deviation from ideal geometry
Bond lengths (Å)	0.010	0.012
Bond angles (degrees)	1.261	1.343
Maximum likelihood coordinate error (Å)	0.15	0.23

^a R_merge (merging R factor) = (Σ_hΣ_l|I_hl − 〈I_h〉|)/(Σ_hΣ_l 〈I_h〉).

^b R_meas (redundancy-independent R factor) = Σ_h(n_h/(n_h − 1)) (Σ_l|I_hl − 〈I_h〉|)/(Σ_hΣ_l 〈I_h〉).

^c R_p.i.m. (precision-indicating R factor) = Σ_h(1/(n_h − 1))(Σ_l|I_hl − 〈I_h〉|)/(Σ_hΣ_l 〈I_h〉).

^d This number includes the covalently attached glycans but not the protein hydrogen atoms.

^e Detected with MOLPROBITY (57).