Table 3.

Data collection and refinement statistics for DRB1*04:04/*04:05 in complex with self-antigens

Statistics for the highest-resolution shell are shown in parentheses. r.m.s.d. means root mean square deviation.

	DR0404_LL37_Cit91, PDB code 6BIX	DR0404_His2B, PDB code 6BIY	DR0404_His2Bcit, PDB code 6BIZ	DR0405_Vim424Cit, PDB code 6BIR
Data collection
Resolution range	39.22–2.20 (2.279–2.20)	39.22–2.05 (2.12–2.05)	39.09–2.10 (2.18–2.10)	39.34–2.3 (2.38–2.30)
Space group	C 2 2 21	C 2 2 21	C 2 2 21	C 2 2 21
Unit cell a, b, c (Å)	67.34, 183.06, 78.43	67.83, 182.48, 76.81	68.19, 182.60, 76.84	67.46, 183.01, 77.08
Unit cell α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
Total reflections	50,100 (4930)	59,256 (5892)	56,781 (5590)	42,840 (4064)
Unique reflections	25,066 (2466)	30,214 (2983)	28,423 (2799)	21,517 (2081)
Multiplicity	5.5 (5.6)	4.4 (4.5)	7.2 (6.8)	6.8 (6.3)
Completeness (%)	100.00 (100.00)	99.51 (99.93)	100.00 (100.00)	99.31 (97.61)
Mean I/σ(I)	8.58 (4.27)	10.20 (2.73)	18.75 (5.06)	9.45 (2.49)
R-merge	0.03499 (0.1193)	0.05276 (0.2877)	0.03453 (0.191)	0.05655 (0.2767)
CC1/2	0.997 (0.954)	0.989 (0.739)	0.998 (0.88)	0.995 (0.817)
Wilson B-factor	19.6	24.92	24.07	25.56
Refinement
Reflections used in refinement	25,064 (2466)	30,210 (2983)	28,422 (2799)	21,511 (2081)
Reflections used for R-free	1275 (112)	1536 (131)	1416 (155)	1102 (100)
R-work	0.1692 (0.1749)	0.1825 (0.2410)	0.1856 (0.2404)	0.1858 (0.2347)
R-free	0.2130 (0.2634)	0.2319 (0.2786)	0.2284 (0.3165)	0.2380 (0.2502)
r.m.s.d. (bonds)	0.007	0.007	0.008	0.007
r.m.s.d (angles)	0.98	0.86	0.92	0.96
Ramachandran favored (%)	98	97.59	98	96.71
Ramachandran allowed (%)	1.9	2.41	1.9	3.29
Ramachandran outliers (%)	0	0	0	0
Average B-factor	22.41	28.64	26.16	25.6
Macromolecules	21.81	27.95	25.58	25.3
Ligands	36.68	44.58	40.05	43.44
Solvent	27.41	33.98	29.92	27.03