Table 3.

Crystallographic data for NitN

Parameter	Value(s) for N-terminally His (20-amino-acid)-tagged NitN
Data collection statistics
Wavelength (Å)	0.979
Space group	C2221
Unit cell dimensions
a, b, c (Å)	76.00, 115.64, 65.32
α = β = γ (°)	90.00
Unit cell vol (Å3)	574,074
Mosaicity	1.45
Resolution range (Å) (outer shell)	38.00–1.66 (1.72–1.66)
Total no. of observations	240,821
Total no. of unique observations	34,232
Completeness (%) (outer shell)	99.6 (98.9)
Redundancy (outer shell)	7.03 (6.92)
Signal-to-noise ratio [I/σ(I)]a (outer shell)	15.6 (4.2)
Rmerge (outer shell)	0.046 (0.366)
Reduced χ2 (outer shell)	0.94 (1.33)
Wilson plot avg B-factor (Å2)	24.53
Matthew's coefficient	2.21
Solvent content (%)	45.0
Refinement statistics
Amino acid no.	8–0 (His tag), 1–238, 249–263
Protein molecular massb (Da)	30,085.86
No. of nonhydrogen atoms	1,980
No. of water atoms	196
Reflection data
No. of reflections in working set	32,495
% of reflections in test set	5.05
Rfactor (%) (overall)	18.64
Rfree (%) (overall)	21.88
Overall figure of merit	0.8589
RMSc deviations from ideality
Bond length (Å)	0.0220
Bond angle (°)	1.802
Avg B value (Å2)	26.37

^aI, intensity of a reflection; (I), average intensity.

^bThe value is for the average isotopic composition of the entire expressed peptide.

^cRMS, root mean square.