TABLE 2.

Refinement statistics for the Fab MAb A6.2 structure

Parameter	Result for Fab A6.2 structurea
PDB accession no.	4NCC
Wavelength (Å)	1.5418
Data resolution (Å)	42.5–2.5 (2.55–2.5)
No. of reflections
Total	32,189
Independent	20,127
Avg I/σ〈I〉b	11.5 (5.5)
Completenessc	61.1 (48)
Redundancy	1.5
Rsym (%)d	18.0 (22.2)
Refinement resolution (Å)	42.5–2.5 (2.55–2.5)
Total atoms
Nonsolvent	6,560
Solvent	370
Rworke	20.4 (20.4)
Rfree (%)f	27.3 (29.8)
Total reflections	24,470 (930)
Avg B (Å2)
Nonsolvent atoms	19.1
Solvent atoms	15.7
RMSDg
Bond length (Å)	0.011
Bond angle (°)	1.47
Ramachandran analysis (%)
Most favored region	95.5
Additionally allowed	3.4
Disallowed	1.1

^aStatistics for the highest-resolution bin of reflections are in parentheses.

^bIntensity signal/noise ratio.

^cCompleteness of the unique diffraction data.

^dR_sym = Σ_hΣ_j|I_hj − 〈I_h〉|/Σ_hΣ_jI_hj, where I_hj is the intensity of observation j of reflection h and 〈I_h〉 is the mean intensity for multiply recorded reflections.

^eR_work = Σ_h‖F_o| − |F_c‖/Σ_h|F_o|, where F_o and F_c are the observed and calculated structure factor amplitudes for reflection h.

^fR_free was calculated against a 10% random sampling of the reflections that were removed before structure refinement.

^gRMSD, root mean square deviation.