Table 2.

TOP structure refinement

Protein		PaBphP-PCD
Resolution No. of residues Starting model		2.60–49.0 Å 3827 Final stage
		Initial	TOP∗		Manual Refinement After Top
			Stage 1	Stage 2
Cα-RMSD (Å)		N/A	0.73	0.33	0.3
<TSP>		2.91	−0.6	−0.2	1.28
No. of H-bonds†		1352	1814	1909	1754
R-work		0.2244	0.3551	0.2338 (0.2375)‡	0.2198
R-free		0.2820	0.3854	0.2567 (0.2803)‡	0.2613
Map correlation		0.80	0.69	0.80	0.82
RMSD from ideal	Bond length (Å)	0.004	0.017	0.016	0.005
	Angle (°)	0.946	1.894	1.893	0.973
RamaMap statistics (%)
Preferred§		90	94	94	95
Allowed		8	4	4	5
Outliers		2	2	2	0.3

Legend is the same as for Table 1.