Table 2.

Ability of ExProSE Ensembles to Reach Apo and Holo Structures

					Lowest RMSD from 250 Generated ExProSE Structures to Apo/Holo Crystal (Å)
Protein Name	Apo PDB	Holo PDB	RMSD (Å)	N	Apo	Holo
OxyR transcription factor	1I6A	1I69	2.44	206	1.02	1.16
Ferric binding protein	1D9V	1MRP	2.68	309	0.90	1.08
Aspartate receptor	1LIH	2LIG	2.77	157	1.25	0.88
HIV-1 reverse transcriptase	2HMI	3HVT	3.81	555	1.84	1.45
Maltose binding protein	1OMP	3MBP	3.88	370	0.85	1.50
Small G protein Arf6	1E0S	2J5X	4.44	164	1.70	1.88
Immunoglobulin	1MCP	4FAB	5.95	214	3.90	5.33
Myosin	1VOM	2AKA	6.23	730	2.38	1.89
Adenylate kinase	4AKE	1AKE	7.19	214	3.15	1.98
Serpin	1PSI	7API	8.96	372	1.08	1.01
GroEL	1AON	1OEL	12.6	524	3.13	3.70
Topoisomerase II	1BGW	1BJT	18.8	664	3.54	5.10
Median across all proteins					1.77	1.69

The columns Apo PDB, Holo PDB, RMSD, and N are the same as in Table 1. The values on the right are the lowest RMSD (Å) of the structures in an ExProSE ensemble to the crystal structure indicated. A low value indicates that the ensemble sampled a structure close to the crystal structure. The median of the lowest RMSDs is also given.