Table 2. Solution of distantly homologous targets using search models derived from CONCOORD ensembles.

Branch of the His phosphatase superfamily	PDB code	Overall sequence identity to 3c7t in MAFFT sequence alignment (%)	GESAMT structural alignment: No. of superimposed residues, Cα r.m.s.d.	Length in crystal structure	Resolution (Å)	No. of successful search models†	Residues in successful search models (No. of solutions with that number of residues)	Side-chain treatments in successful search models (No. of solutions for each side-chain treatment)	SHELXE CC¶	SHELXE ACL¶	Final R free ¶	Solved by MrBUMP with the 3c7t crystal structure or manually derived derivatives?
1	1ujb	24	139, 1.85	156	2.1	14/180	51 (7), 64 (2), 77 (3), 103 (2)	PolyAla (10), reliable (3), all atom (1)	48.66–52.28	36–155	0.235–0.259	No
	2qni	12	148, 2.08	194	1.8	61/180	25 (9), 38 (9), 51 (9), 64 (9), 77 (6), 90 (6), 103 (6), 116 (3), 129 (3), 142 (1)	PolyAla (27), reliable (21), all atom (13)	45.89–49.21	29–62	0.215–0.320	Yes
	1e59	17	174, 2.37	239	1.3	0/540	—	—	—	—	—	No
	4eo9	18	173, 2.34	240	2.45	1/540	90	Reliable	39.45	38	0.230	No
		19	156, 2.18	202	2.3	1/540	77	PolyAla	24.72	16	0.232††	No
	3dcy	18	150, 2.20	269	1.75	5/180	38, 51 (3), 64	PolyAla (5)	46.13–46.99	37–79	0.302–0.317	No
2	1qwo	11	153, 3.05	434	1.5	1/540	90	PolyAla	43.61	83	0.216	No
	1dkm	16	151, 2.71	410	2.25	0/540	—	—	—	—	—	No

^†A denominator of 180 means that success was achieved among the 180 search models deriving from the first cluster of CONCOORD outputs for 3c7t. A denominator of 540 means that the first cluster did not produce a successful search model and that search models from clusters 2 and 3 were therefore trialled.

^‡The range is shown for multiple solutions.

^§Required additional rounds of ARP/wARP or Buccaneer to obtain this value.