Table 1. List of the 39 Protein Structures Solved by X-ray Diffraction Used in This Study^a.

PDB ID	protein name	organism	NR	310 (%)b	α (%)b	β (%)b	pH	res. [Å]	Rwork	Rfree	force field
4LFQ	potassium channel toxin L-ShK	Stichodactyla helianthus	35	9	34	–	7.0	1.1	0.13	0.16	all
2NLS	human β-defensin-1, mutant Q24A	Homo sapiens	36	–	19	31	7.5	1.0	0.11	0.12	54A7/8
3E7U	plectasin	Pseudoplectania nigrella	40	3	23	25	7.5	1.4	0.16	0.18	all
2GKT	turkey ovomucoid third domain	Meleagris gallopavo	51	–	20	16	7.5	1.2	0.13	0.15	all
3CA7	protein Spitz	Drosophila melanogaster	52	–	12	38	6.5	1.5	0.2	0.24	54A7/8
1PGBc	protein G, B1 domain	Streptococcus sp. gx7805	56	–	25	43	4.5	1.9	0.20	–	all
1ZLM	osteoclast stimulating factor 1	Homo sapiens	58	5	–	48	7.5	1.1	0.16	0.21	all
1SHGc	α-spectrin	Gallus gallus	62	5	–	49	4.0	1.8	0.2	0.28	all
1UCS	antifreeze peptide RD1	Lycodichthys dearborni	64	14	6	25	7.5	0.6	0.14	0.15	all
1ZVG	α-like neurotoxin BmK-I	Mesobuthus martensii	66	2	15	30	6.0	1.2	0.16	0.16	all
1YU5c	villin headpiece	Gallus gallus	67	10	45	–	7.0	1.4	0.19	0.22	all
1MJC	major cold shock protein	Escherichia coli	69	4	–	46	7.5	2.0	0.19	–	all
1UBIc	ubiquitin	Homo sapiens	76	8	16	33	5.6	1.8	0.17	–	all
2J8B	human CD59 glycoprotein	Homo sapiens	79	8	10	32	7.5	1.1	0.17	0.2	54A7/8
2PNEd	glycine-rich antifreeze protein	Hypogastrura harveyi	81	–	–	–	6.5	1.0	0.14	0.16	all
1ULRe	putative acylphosphatase	Thermus thermophilus	88	1	28	38	7.0	1.3	0.19	0.22	all
1A19c	barstar, mutant C82A	Bacillus amyloliquefaciens	90	2	44	17	6.5	2.8	0.2	0.29	54A7/8
4RWU	protein Sis1	Saccharomyces cerevisiae s288c	92	–	62	–	7.0	1.2	0.12	0.15	54A7/8
1T2I	ribonuclease Sa	Streptomyces aureofaciens	96	3	11	22	7.2	1.1	0.13	0.17	all
2YXF	β-2-microglobulin	Homo sapiens	100	–	–	49	7.0	1.1	0.18	0.2	54A7/8
2CWRc	chitin binding domain of chitinase	Pyrococcus furiosus	103	–	–	62	6.5	1.7	0.19	0.23	all
2RB8	tenascin	Homo sapiens	104	–	–	48	7.5	1.4	0.17	0.2	54A7/8
1EW4	CyaY	Escherichia coli	106	–	31	32	5.1	1.4	0.19	0.21	all
2PPO	FK506 binding protein-12 (FKBP12), mutant E60A	Homo sapiens	107	4	7	37	7.0	1.3	0.13	0.18	all
2PND	Murine CRIg	Mus musculus	119	5	–	51	7.5	1.0	0.12	0.14	54A7/8
1FAZc	phospholipase A2	Streptomyces violaceoruber	122	10	57	–	6.0	1.4	0.19	0.23	all
1TVQc	chicken liver basic fatty acid binding protein	Gallus gallus	125	–	11	58	7.5	2.0	0.23	0.27	all
1AKIc	lysozyme	Gallus gallus	129	13	30	11	4.5	1.5	0.21	–	all
1UXZ	cellulase B	Cellvibrio mixtus	131	2	–	56	7.0	1.4	0.16	0.18	all
1QK8	tryparedoxin-I	Crithidia fasciculata	146	8	27	22	7.5	1.4	0.19	0.22	all
1NG6	hypothetical protein yqeY	Bacillus subtilis	148	4	74	–	5.5	1.4	0.21	0.25	all
2WLW	TRIM5-CypA	Macaca mulatta	165	3	12	32	7.4	1.5	0.16	0.19	54A7/8
3EYE	PTS system N-acetylgalactosamine-specific IIB component 1	Escherichia coli o157:h7	168	5	35	24	7.0	1.4	0.19	0.22	54A7/8
1FL0	endothelial monocyte-activating polypeptide II	Homo sapiens	171	7	2	37	7.5	1.5	0.22	0.22	all
1AMM	γ-crystallin B	Bos taurus	174	6	3	40	6.8	1.2	0.18	–	all
1TUAe	hypothetical protein APE0754	Aeropyrum pernix	191	7	53	18	7.0	1.5	0.21	0.23	all
2PTH	peptidyl-tRNA hydrolase	Escherichia coli	193	7	38	21	7.5	1.2	0.2	0.21	54A7/8
3WP5	xylanase CDBFV, mutant E109A	Neocallimastix patriciarum	227	2	8	54	6.5	1.3	0.15	0.18	all
4MHP	putative glutaminyl cyclase	Ixodes scapularis	326	6	33	17	7.5	1.1	0.17	0.19	all

^aAbbreviations: NR = number of residues; 3₁₀ = 3₁₀-helix; α = α-helix; β = β-strand + β-bridge.

^bSecondary structure percentages as assigned by DSSP.

^cHas a paired NMR structure.

^dPolyproline II spiral only, not detected by DSSP.

^epH not reported, set to 7.0.