. Author manuscript; available in PMC: 2021 Jul 23.

Published in final edited form as: J Mol Biol. 2021 Jun 11;433(15):167099. doi: 10.1016/j.jmb.2021.167099

Table 1. Data collection and refinement statistics.

Parameter	Holo 1116NS19.9	Apo 1116NS19.9	Holo 5b1	Apo 5b1	AbLIFT-15
PDB ID	6XTG	6XUD	6XUN	6XUL	6XUK
Wavelength (Å)	0.97242	0.97242	0.87313	0.87313	0.97371
Space group	P 2₁ 2₁ 2	P 4₁ 2₁ 2	P 3₁	P 3₂	P 4₃ 2₁ 2
Cell dimensions
a, b, c (Å)	89.17 60.20 84.44	64.92 64.92 242.6	152.54 152.54 60.89	155.01 155.01 121.78	64.93 64.93 244.9
α, β, γ °	90 90 90	90 90 90	90 90 120	90 90 120	90 90 90
Resolution (Å)	44.58-1.55	45.9-1.51	47.58-2.41	46.84-2.41	62.75-1.42
	(1.60-1.55)^a	(1.56-1.51)^a	(2.48-2.41)^a	(2.50-2.41)^a	(1.47-1.42)^a
R_meas (%)	5.9 (158)^a	13.4 (103.1)^a	17.42 (90.17)^a	19.24 (103.8)^a	10.85 (111.8)^a
^CC1/2	99.9 (56.8)^a	99.6 (79.2)^a	99.1 (67.9)^a	98.3 (53.3)^a	99.6 (57.7)^a
I/σI	13 (1.1)^a	9.4 (2.3)^a	6.62 (1.81)^a	5.58 (1.35)^a	9.4 (2.3)^a
Completeness (%)	95 (95.2)^a	99.9 (100)^a	99.76 (98.2)^a	99.70 (99.9)^a	99.89 (99.6)^a
Multiplicity	2.9 (3)^a	9.1 (9.4)^a	5.1 (5.2)^a	3.5 (3.5)^a	6.1 (5.6)^a
Reflections	359,539	753,716	309,763	446,316	610,565
Unique reflections	64,876	82,652	61,168	126,376	99,646
Refinement
Resolution (Å)	44.58-1.55	45.32-1.51	47.58-2.41	46.84-2.41	62.75-1.42
No. of reflections	64,837	82,525	61,030	126,037	99,619
R_work/R_free(%)	17.39/20.13	14.69/ 17.32	16.99/21.34	16.78/22.95	14.9/18.49
No. of atoms
Protein	3356	3361	9978	19,904	3312
Ligand/ion	57	-	192	-	68
Water	382	643	485	1022	661
B factors
Protein	38.67	21.43	45.35	49.5	20.16
Ligand/ion	33.85	-	44.92	-	23.93
Water	45.09	35.81	44.41	46.33	34.20
Ramachandran
Favored (%)	98.12	98.83	97.60	96.54	98.12
Allowed (%)	1.88	1.17	2.32	3.34	1.41
Outlier (%)	0.0	0.0	0.08	0.12	0.47
RMSD
Bond length (Å)	0.006	0.008	0.006	0.008	0.013
Bond angles °	0.733	0.995	1.17	1.22	1.65

Values in parentheses are for the highest resolution-shell.