. 2007 Jan 12;401(Pt 3):645–650. doi: 10.1042/BJ20061389

Table 1. Data collection and refinement statistics.

		Value
Parameter	Protein PDB code…	Gly-Phe-CH₂–hDPPI (2DJF)	Native hDPPI (2DJG)
Wavelength (Å)		1.094	1.5418
Space group		I222	I222
Cell parameters (Å)		87.00, 89.03, 115.57	87.48, 88.68, 114.35
Resolution range		28.75–2.0 (2.07–2.0)	24.04–2.05 (2.12–2.05)
Number of measured reflections		143822	120690
Number of unique reflections		28953	25787
Completeness		99.3 (97.5)	96.1 (96.1)
R_sym		0.063 (0.211)	0.051 (0.313)
Number of non-H atoms used in refinement		3071	3030
Protein		2748	2720
Water		246	211
Inhibitor		16	–
Cruickshanks DPI^*		0.131 Å	0.157 Å
R factor		0.161	0.176
R_free		0.200	0.221
Ramachandran plot outliers^†		3.9%	3.0%
Mean B value (overall, Å²)		26.3	26.1
B values
Protein		25.0	24.6
Water		32.6	30.2
Inhibitor		37.3	–

*σ(x,B_avg)=1.0×(N_i/n_obs)^1/2×C^(−1/3)2×R_free×d_min, where N_i is number of atoms, n_obs is number of reflections and C is completeness of the X-ray data [33].

†As defined by Kleywegt and Jones [26]. An average better than 2.0 Å model has ∼0–5% outliers.