. Author manuscript; available in PMC: 2014 Nov 15.

Published in final edited form as: J Immunol. 2013 Oct 9;191(10):10.4049/jimmunol.1300467. doi: 10.4049/jimmunol.1300467

Table III.

Data collection and refinement statistics

	gp100_44–59–HLA-DR4
Data collection statistics
Space group	P2₁2₁2
Unit cell (Å, °)	a = 90.3, b = 117.6, c = 41.9
Resolution (Å)	30.0–2.50
Observations	144,536
Unique reflections	14,952
Completeness (%)^a	93.0 (71.2)
Mean I/σ(I)^a	37.6 (6.2)
R_sym (%)^a,^b	6.1 (24.4)
Refinement statistics
Resolution range (Å)	30.0–2.50
R_work (%)^c	26.9
R_free (%)^c	29.8
Protein atoms	3,133
R.m.s. deviations from ideality
Bond lengths (Å)	0.009
Bond angles (°)	1.47
Ramachandran plot statistics
Most favored (%)	86.2
Additionally allowed (%)	12.6
Generously allowed (%)	0.9
Disallowed	0.3

Values in parentheses are statistics for the highest resolution shell (2.50–2.54 Å).

R_sym = Σ|I_j – <I>|/ΣI_j, where I_j is the intensity of an individual reflection and <I> is the average intensity of that reflection.

R_work = Σ||F_o| – |F_c||/Σ|F_o|, where F_c is the calculated structure factor. R_free is as for R_work but calculated for a randomly selected 10.0% of reflections not included in the refinement.