Table 3.

Data collection and refinement statistics for M8V_L and M8V_LS^L55P

Data collection	M8VL(no DIR)	M8VL+DIR	M8VLSL55P+DIR
Beamline	ALS 4.2.2	APS 23-ID-B	APS 23-ID-B
Wavelength (Å)	1.000	1.033	0.722
Resolution (Å)a	1.45 (1.48-1.45)	1.50 (1.53-1.50)	1.96 (1.98-1.96)
Space group	C2221	P21212	P43212
a,b,c (Å)	83.66, 93.64, 30.57	73.90, 83.53, 35.14	83.49, 83.49, 76.35
# of observations	80,786 (2233)	250,067 (11,950)	240,775 (12,015)
# of unique reflections	21,290 (830)	35,526 (1758)	20,018 (977)
Completeness (%)	97.7 (79.2)	99.9 (100.0)	100.0 (100.0)
Rsym (%)b	4.3 (31.7)	8.7 (53.7)	8.7 (54.9)
average I/σ	30.1 (2.4)	28.2 (4.2)	35.5 (4.9)
Refinement statistics all refl. > 0.0σF
Resolution (Å)	29.2-1.45	41.8-1.50	37.3-1.96
# reflections (working set)	20,190	33,690	18,888
# reflections (test set)	1090	1779	1048
Rcryst (%)c	17.9	14.8	20.9
Rfree (%)d	20.8	18.3	24.2
# of protein atoms	845 (29 in alternate conformations)	1670 (70 in alternate conformations)	1662 (14 in alternate conformations)
# of DIR atoms	0	32 (32 in alternate conformations)	32 (18 in alternate conformations)
# of waters	127	319 (8 in alternate conformations)	138
# of solvent atoms	51	12	33
Average B-values (Å2)
Chain A	18.9	11.7	32.5
Chain B	NA	15.5	46.6
DIR	NA	16.0	27.6
Wilson B-value (Å2)	15.1	11.7	26.6
Ramachandran Plot
Most favored	90.3	90.7	85.4
Additionally allowed	8.6	8.2	12.9
Generously allowed	0.0	0.0	0.6
Disallowede	1.1	1.1	1.1
R.M.S. deviations
Bond lengths (Å)	.006	.005	.011
Angles (Å)	1.12	1.30	1.45

^aNumbers in parentheses are for the highest resolution shell of data.

^bR_sym= ∑_hkl ∣I- <I>∣ / ∑_hkl I

^cR_cryst = ∑_hkl ∣F_o-F_c∣ / ∑_hkl ∣F_o∣

^dR_free is the same as R_cryst, but for 5% of the data excluded from the refinement

^eResidue Asn⁵¹, which is in a conserved γ turn and is almost always found in this region in antibody structures.