. Author manuscript; available in PMC: 2019 Mar 1.

Published in final edited form as: J Immunol. 2018 Jan 26;200(5):1853–1864. doi: 10.4049/jimmunol.1701523

Table 1.

X-ray data collection and refinement statistics

	H2-D^d-spVI10	H2-D^d-spV9	H2-D^d-spT9

PEPTIDE	IGPGRAFYVI	IGPGRAFYV	IGPGRAFYT

PDB idcode	5KD4	5KD7	5T7G
Data collection
Space group	P2₁	P1^**	P2₁2₁2₁
Cell dimensions
a, b, c (Å)	47.13, 90.30, 120.07	51.42, 75.36, 120.03	50.24, 120.50, 143.74
α, β, γ (°)	90.00, 113.19, 90.00	93.52, 87.14, 96.50	90.00, 90.00, 90.00
Resolution (Å)	47–3.05 (3.16–3.05) ^*	43–2.35 (2.43–2.35)^*	39–1.96 (2.03–1.96)^*
R_sym or R_merge (%)	18.9 (95.0)^*	5.5 (77.1)^*	6.0 (97.2)^*
I/σI	13.0 (2.6)^*	14.7 (1.8)^*	12.9 (1.3)^*
Completeness (%)	99.1 (98.6)^*	97.9 (96.5)^*	99.5 (98.6)^*
Redundancy	7.6 (7.6)^*	3.9 (4.0)^*	4.0 (3.9)^*
R_pim(%)	7.4 (36.8)^*	3.2 (44.7)^*	3.3 (56.6)^*
CC_1/2(%)	99.3 (75.8)^*	99.8 (75.7)^*	99.9 (54.6)^*
Pseudo-merohedral-twin	0.389 (h,-k,-2h-l)	none	none
Refinement
Resolution (Å)	47–3.05(3.16–3.05)^*	43–2.35(2.43–2.35)^*	39–1.96 (2.03–1.96)^*
No. reflections (unique)	17625	72767	61428
R_work/R_free (%)	18.4(33.4)^/22.4(35.9)^	19.8(28.8)^/24.9(32.2)^	19.5(30.7)^/23.9(36.0)^
No. atoms	6278	12407	6615
H2-D^d/β₂m	6122	12117	6043
Peptide	156	276	140
B-factors (average)
H2-D^d/β₂m	51.5	52.8	38.8
Peptide	43.3	38.3	33.6
R.m.s deviations
Bond lengths (Å)	0.007	0.005	0.009
Bond angles (°)	1.17	0.79	1.20
Ramachandran favored/outlier(%)	94.1/0.3	95.0/0.6	96.0/0.1

Highest resolution shell is shown in parenthesis.

^**

In space group P1 there are two p/H2-D^d/β₂m complexes per asymmetric unit.