TABLE 2.

Data collection and refinement statistics of crystal structures

Parametera	Values(s) forb:
	Apo-CmLeuRS CP1	CmLeuRS CP1 + Nva2AA	CmLeuRS CP1 + Ile2AA	CmLeuRS CP1 + AN6426-AMP
Data collection statistics
Beam line	Soleil, France	ESRF, France (ID23-1)	SSRF, China	Soleil, France
Space group	P41212	P41212	P43212	P43212
Cell dimensions
a, b, c (Å)	107.71, 107.71, 311.20	107.73, 107.73, 309.51	64.93, 64.93, 167.25	65.07, 65.07, 167.30
α, β, γ (°)	90.00, 90.00, 90.00	90.00, 90.00, 90.00	90.00, 90.00, 90.00	90.00, 90.00, 90.00
Resolution (Å)	48–2.70 (2.70–2.84)	48–2.30 (2.30–2.36)	50–1.76 (1.76–1.79)	60–2.10 (2.10–2.21)
Rsym	4.8 (93.4)	11.3 (129.0)	17.2 (121.0)	4.4 (47.3)
I/σI	30.3 (2.7)	16.5 (1.9)	19.5 (2.1)	29.2 (5.6)
Completeness (%)	99.8 (99.0)	99.9 (99.3)	99.7 (95.3)	99.9 (99.4)
Redundancy	8.7 (9.0)	8.1 (7.9)	23.8 (18.6)	10.4 (10.6)
Refinement statistics
Resolution (Å)	2.7	2.3	1.7	2.10
No. of reflections work/free	48,772/2,609	77,686/4,014	29,524/1,573	20,768/1,122
Rwork/Rfree	0.209/0.253	0.201/0.236	0.196/0.232	0.200/0.238
No. of:
Protein atoms	8,683c	8,892c	2,235	2,185
Ligands		104d	27e	38f
Ions		2 (K+)	10 (2× PO42−)	5 (PO42−)
Water molecules/other	71	371/16g	232	51
B factor
Protein	90.1	47.2	24.3	54.9
Ligand		64.3	17.3	50.5
Ions		43.4 (K+)	46.6 (PO42−)	98.9 (PO42−)
Water/other	65.7	42.8/50.8 (EGh)	34.8	51.6
RMSD
Bond lengths (Å)	0.010	0.009	0.014	0.009
Bond angles (°)	1.41	1.38	1.67	1.61

^a$R_{\text{sym}}=\frac{{\mathrm{\Sigma }}_{hkl}{\mathrm{\Sigma }}_j|I_{hkl,j}-〈I_{hkl}〉|}{{\mathrm{\Sigma }}_{hkl}{\mathrm{\Sigma }}_j{I}_{hkl,j}}$, where $〈I_{hkl}〉$ is the average of symmetry (or Friedel)-related observations of a unique reflection; I, intensity of a reflection.

^bValues in parentheses are for the highest-resolution shell.

^cFour subunits.

^dFour Nva2AA molecules.

^eIle2AA.

^fAN6426-AMP.

^gFour ethylene glycol molecules.

^hEG, ethylene glycol.