Table 2 Data collection and refinement statistics.

	64 M5 Fab (isoAsp-form)	64M5 Fab (isoAsp-form) ‒ dT(6-4)T
Space group	C222	P2₁2₁2₁
Cell dimensions
a, b, c (Å)	101.8, 150.5, 65.2	84.0, 102.9, 53.4
Resolution range (Å)	30.0–2.47 (2.55–2.47)^a	30.0–2.70 (2.80–2.70)^a
No. of observed reflections	87,861	46,785
No. of unique reflections	17,039 (1,271)	12,638 (967)
R_merge (I)^b	0.071 (0.365)	0.090 (0.332)
Completeness	0.922 (0.734)	0.952 (0.750)
Average I/σ	18.8 (3.7)	14.5 (2.9)
R^c/R_free^d	0.194/0.253	0.211/0.260
No. of non-hydrogen atoms
Protein	3,345	3,318
Nucleotide	0	37
Water	241	93
Average B factors (Å²)
Protein	32.6	36.4
Nucleotide	—	35.1
Water	35.1	26.5
R.m.s. deviations from ideality
Bond lengths (Å)	0.007	0.004
Bond angles (°)	1.442	1.208
Ramachandran plot^e (%)
Favored region	93.9	93.9
Allowed region	5.9	6.1
Outlier region	0.2	0.0

^aValues in parentheses are for the highest-resolution shell.
^bR_merge (I) = Σ_hklΣ_j | I_j(hkl) − < I (hkl) > |/Σ_hklΣ_jI_j(hkl), where I_j(_hkl) is the intensity of an individual reflection and <I (hkl) >is the mean intensity of that reflection.
^cR = Σ_hkl | |F_obs| − |F_calc| |/Σ_hkl |F_obs|, where |F_obs| and |F_calc| are the observed and calculated structure factor amplitudes, respectively.
^dR_free is calculated for 10% of the reflections randomly excluded from refinement.
^eValues were calculated with RAMPAGE⁵⁸.

Quick links

Search