Table 2. Structure-refinement and validation statistics.

Data set	EP–29	EP–30	EP–39	EP–42	EP–50	EP–51	EP–53	EP–91	EP–97
Refinement program	PHENIX v.1.9-1692
Resolution limits (Å)	42.7–1.10	39.4–1.31	42.7–1.17	34.7–1.35	39.6–1.25	42.8–1.27	42.7–1.44	34.8–1.28	42.7–1.03
Completeness (%)	96.9	99.5	98.8	99.1	99.7	99.8	97.9	99.8	93.6
Data cutoff [F/σ(F)]	0	0	0	0	0	0	0	0	0
No. of reflections
Working set	118847	74055	101857	67321	85676	80559	54387	80309	141365
Test set	6255	3898	5360	3543	4510	4240	2862	2099	7440
R work (%)	11.45	12.75	11.46	11.68	11.27	11.58	12.01	13.80	10.99
R free (%)	12.97	15.83	13.87	14.16	14.02	14.49	15.91	16.40	12.55
DPI† (Å)	0.029	0.055	0.034	0.057	0.041	0.046	0.080	0.029	0.023
No. of atoms
Total	2876	2763	2860	2856	2838	2887	2851	2889	2950
Protein	2470	2459	2472	2468	2464	2458	2459	2473	2488
Fragment	13	12	10	8	12	28	12	16	12
Other ligands	64	66	74	54	54	48	50	92	54
Waters	329	226	304	326	308	353	330	308	396
R.m.s. deviations
Bonds (Å)	0.007	0.007	0.007	0.009	0.010	0.007	0.008	0.006	0.006
Angles (°)	1.3	1.2	1.2	1.3	1.4	1.2	1.3	1.2	1.3
Average B factors (Å2)
Protein	11.8	13.9	12.6	12.8	13.3	12.8	14.8	13.0	12.2
Fragment	21.4	13.3	23.4	25.1	16.8	34.2	20.8	21.1	16.0
Other ligands	39.8	37.7	35.1	34.4	34.4	34.5	34.9	40.5	31.2
Waters	28.2	29.3	28.9	27.9	31.7	28.7	30.1	28.4	29.0
Ramachandran plot
Outliers (%)	0.0	0.0	0.0	0.0	0.0	0.0	0.0	0.06	0.0
Allowed (%)	1.4	1.7	1.4	1.7	1.7	1.7	2.0	1.4	1.7
Favoured (%)	98.6	98.3	98.6	98.3	98.3	98.3	98.0	98.6	98.3
PDB code	4y38	4y3j	4ze6	4y3y	4y48	4y4d	4y4g	4zea	4y4j

^†DPI was calculated using the Online_DPI server (Kumar et al., 2015 ▸).