Table 2.

Data collection and refinement statistics

	AadA–ATP	AadA(E87Q)–ATP–dhs	AadA(E87Q)–ATP–srya	AadA–ATP–sry
Data collectionb
Beamline	ID29	ID23-2	ID23-2	ID29
Wavelength	0.972	0.873	0.873	1.074
Space group	P32	P32	P32	P32
Unit cell parameters
a, b, c (Å)	82.3, 82.3, 79.1	82.9, 82.9, 79.8	82.5, 82.5, 79.2	82.7, 82.7, 79.9
α, β, γ (°)	90, 90, 120	90, 90, 120	90, 90, 120	90, 90, 120
Resolution (Å)c	36.52–1.90 (2.00–1.90)	36.78–1.40 (1.50–1.40)	36.58–1.73 (1.83–1.73)	41.33–2.05 (2.10–2.05)
Rmeas (%)c	15.4 (90.3)	8.2 (75.7)	17.1 (92.8)	11.2 (178.4)
〈I/σ(I)〉c	13.6 (2.52)	11.4 (2.14)	5.22 (0.98)	13.43 (1.33)
CC1/2 (%)c,d	99.8 (90.3)	99.8 (72.7)	98.9 (27.3)	99.9 (55.2)
Completeness (%)c	96.9 (90.2)	100 (100)	97.0 (99.2)	100 (99.9)
Redundancyc	9.7 (9.1)	5.2 (5.2)	2.6 (2.6)	10.3 (10.6)
Refinement
Resolution (Å)	36.52–1.9	36.78–1.40	36.57–1.73	41.34–2.05
Reflections/test set	46,747/2,337	120,743/5,960	121,007/6,130	38,245/1,909
Rwork/Rfree (%)	17.6/22.2	14.6/17.8	18.9/22.6	17.4/20.8
No. atoms	4,925	5,377	5,039	4,544
Protein	4,282	4,499	4,349	4,177
Ligand/ion	113	166	168	174
Water	530	712	522	193
B-factors
Protein	31.2	21.6	29.2	50.1
Ligands	32.8	19.5	29.8	60.7
Solvent	38.6	31.1	35.3	45.2
r.m.s.d. from ideal
Bond lengths (Å)	0.007	0.014	0.007	0.013
Bond angles (°)	0.907	1.381	0.892	0.660
Ramachandran plot
Preferred (%)	99.2	98.6	98.8	98.5
Allowed (%)	0.6	1.38	1.2	1.5
Outliers (%)	0.2	0	0	0
PDB code	5g4a	5lpa	5luh	6fzb

^a This structure was refined against data with separate Friedel pairs.

^b Each data set was collected from a single crystal.

^c Highest-resolution shell is shown in parentheses.

^d CC1/2: correlation coefficient between intensity estimates from half datasets.