Table 3. Data collection and refinement... | Rockefeller University Press

Table 3.

Data collection and refinement statistics of crystal structures

Criteria	ctRsa4	scRsa4	scRsa4 + scNsa2 peptide
Data collection
Space group	P1	I 222	C2
Cell dimensions
α, β, χ (Å)	48.15, 48.83, 58.63	96.87, 108.47, 261.91	198.58, 96.49, 196,45
α, β, γ (°)	67.47, 88.39, 62.65	90, 90, 90	90, 115.45, 90
Resolution (Å)	42.07–1.80 (1.90–1.80)^a	43.61–2.80 (2.90–2.80)^a	48.98–3.20 (3.30–3.20)^a
R_merge	0.044 (0.284)	0.094 (0.472)	0.168 (0.875)
I/σI	6.7 (2.5)	7.7 (2.2)	15.6 (3.1)
Completeness (%)	94.7 (93.3)	97.3 (98.6)	100 (100)
Redundancy	1.8 (1.8)	1.9 (1.9)	11.4 (11.5)
Refinement
Resolution (Å)	43.02–1.80	43.61–2.80	48.98–3.20
No. reflections	37783	33498	55659
R_work/R_free	0.1678/0.2127	0.2017/0.2549	0.2184/0.2571
No. atoms
Protein	3848	7219	23533
Water	432		142
B-factors		47.10
Protein	32.80		27.80
Water	39.10	0.010	17.80
Rms deviations		1.397
Bond lengths (Å)	0.004		0.002
Bond angles (°)	0.87		0.64
Validation
Ramachandran plot (%)
Favored	96.5	90.5	96.2
Allowed	3.5	7.5	3.7
Outliers	0.0	2	0.1
MolProbity clash score	4.20	8.55	5.46

Criteria	ctRsa4	scRsa4	scRsa4 + scNsa2 peptide
Data collection
Space group	P1	I 222	C2
Cell dimensions
α, β, χ (Å)	48.15, 48.83, 58.63	96.87, 108.47, 261.91	198.58, 96.49, 196,45
α, β, γ (°)	67.47, 88.39, 62.65	90, 90, 90	90, 115.45, 90
Resolution (Å)	42.07–1.80 (1.90–1.80)a	43.61–2.80 (2.90–2.80)a	48.98–3.20 (3.30–3.20)a
R_merge	0.044 (0.284)	0.094 (0.472)	0.168 (0.875)
I/σI	6.7 (2.5)	7.7 (2.2)	15.6 (3.1)
Completeness (%)	94.7 (93.3)	97.3 (98.6)	100 (100)
Redundancy	1.8 (1.8)	1.9 (1.9)	11.4 (11.5)
Refinement
Resolution (Å)	43.02–1.80	43.61–2.80	48.98–3.20
No. reflections	37783	33498	55659
R_work/R_free	0.1678/0.2127	0.2017/0.2549	0.2184/0.2571
No. atoms
Protein	3848	7219	23533
Water	432		142
B-factors		47.10
Protein	32.80		27.80
Water	39.10	0.010	17.80
Rms deviations		1.397
Bond lengths (Å)	0.004		0.002
Bond angles (°)	0.87		0.64
Validation
Ramachandran plot (%)
Favored	96.5	90.5	96.2
Allowed	3.5	7.5	3.7
Outliers	0.0	2	0.1
MolProbity clash score	4.20	8.55	5.46

One crystal was used for structure solution.

Highest resolution shell is shown in parenthesis.