Table S3.

Crystallographic statistics

PDB ID	5G0S	5G0T	5G0U	5G0V	5G0W
Compound	1a	2a	4a	6a	8a
Space group	P1211	P1211	P1211	P1211	P1211
Cell constants: a, b, c, Å b	65.3, 112.6, 68.1, 98.2	65.2, 112.1, 67.8, 98.4	65.5, 114.1, 68.5, 97.6	65.2, 111.7, 67.8, 98.3	65.4, 112.7, 68.0, 97.7
Resolution range, Å	57.9–1.74 (2.00–1.74)	67.1–1.54 (1.68–1.54)	67.9–1.73 (2.00–1.73)	57.5–1.79 (2.07–1.79)	57.8–1.79 (2.07–1.79)
Rmerge*	0.053 (0.375)	0.072 (0.560)	0.061 (0.485)	0.056 (0.338)	0.077 (0.453)
Total observations	338,423 (118,407)	488,016 (116,316)	348,798 (121,092)	308,853 (112,305)	318,898 (113,999)
Reflections, unique	97,477 (34,069)	128,781 (30,560)	97,637 (33,822)	88,619 (31264)	90,585 (31,791)
I/SigI†	15.4 (3.5)	12.0 (2.6)	13.9 (2.4)	13.3 (3.4)	11.5 (3.2)
CC1/2	0.99 (0.92)	0.99 (0.78)	0.99 (0.89)	0.99 (0.90)	0.98 (0.85)
Completeness, %	98.4 (98.4)	90.2 (89.8)	94.4 (93.6)	98.0 (99.0)	98.6 (99.1)
Multiplicity	3.5 (3.5)	3.8 (3.8)	3.6 (3.6)	3.5 (3.6)	3.5 (3.6)
Rvalue overall‡, %	16.3	16	18.2	15.9	16.5
Rvalue free§, %)	18.6	18.2	19.7	18.8	19.5
Nonhydrogen protein atoms	7,623	7,473	7,660	7,501	7,643
Nonhydrogen ligand atoms	84	156	78	32	86
Solvent molecules	910	1072	897	836	974
Rmsd from ideal values
Bond lengths, Å	0.01	0.01	0.01	0.01	0.01
Bond angles, degrees	1.0	1.0	1.0	1.0	1.0
Average B values, Å2
Protein main chain atoms	26.3	17.9	30.1	24.4	25.3
Protein all atoms	27.8	19.3	32.0	26.2	26.8
Ligand	44.4	34.5	30.9	35.1	41.5
Solvent	40.3	34.8	39.8	40.0	39.1
Φ, Ψ angle distribution for residues¶
In most favored regions,%	91	91.2	91.8	91.2	92.2
In additional allowed regions, %	7.7	7.5	7	7.6	6.5
In generously regions, %	0	0	0.1	0.2	0
In disallowed regions, %	1.3	1.3	1.1	0.9	1.3

^*R_merge = Σ_hkl [(Σ_i |I_i - ‹I›|)/ Σ_i I_i].

^†I/sigI avg is the mean I/sig for the unique reflections in the output file.

^‡R_value = Σ_hkl ||F_obs| - |F_calc||/Σ_hkl |F_obs|.

^§R_free is the cross-validation R factor computed for the test set of 5% of unique reflections.

^¶Ramachandran statistics as defined by PROCHECK.