Table 1. Crystallographic data and... | Rockefeller University Press

Table 1.

Crystallographic data and refinement statistics

Data collection	Data
Space group	P 2 2₁ 2₁
Cell dimensions
a, b, c (Å)	33.92, 75.88, 111.85
α, β, γ (°)	90, 90, 90
Wavelength	1.11587
Resolution (Å)	45.0–1.7 (1.76–1.70)^{^a}
I/σI	15.36 (1.10)^{^a}
Completeness (%)	99.7 (99.8)^{^a}
Redundancy	7.0 (7.1)^{^a}
R_merge^{^b}	0.076 (1.952)^{^a}
CC_1/2	0.999 (0.498)^{^a}
Refinement
Resolution (Å)	45.0–1.7 (1.76–1.70)^{^a}
Reflections, n	32,558 (3,178)^{^a}
R_work/R_free^{^c}	18.4/21.4 (30.3/33.1)^{^a}
No. nonhydrogen atoms
Protein	2,426
Water	181
B-factors
Protein	41.10
Water	46.30
Root mean square deviations
Bond lengths (Å)	0.006
Bond angles (°)	0.91
Ramachandran favored (%)	98
Ramachandran outliers (%)	0
PDB code	5J8E

Data collection	Data
Space group	P 2 2₁ 2₁
Cell dimensions
a, b, c (Å)	33.92, 75.88, 111.85
α, β, γ (°)	90, 90, 90
Wavelength	1.11587
Resolution (Å)	45.0–1.7 (1.76–1.70)^{^a}
I/σI	15.36 (1.10)^{^a}
Completeness (%)	99.7 (99.8)^{^a}
Redundancy	7.0 (7.1)^{^a}
R_merge^{^b}	0.076 (1.952)^{^a}
CC_1/2	0.999 (0.498)^{^a}
Refinement
Resolution (Å)	45.0–1.7 (1.76–1.70)^{^a}
Reflections, n	32,558 (3,178)^{^a}
R_work/R_free^{^c}	18.4/21.4 (30.3/33.1)^{^a}
No. nonhydrogen atoms
Protein	2,426
Water	181
B-factors
Protein	41.10
Water	46.30
Root mean square deviations
Bond lengths (Å)	0.006
Bond angles (°)	0.91
Ramachandran favored (%)	98
Ramachandran outliers (%)	0
PDB code	5J8E

Numbers in parentheses refer to the highest resolution shell.

R_merge = ∑_hkl∑_i|I_i(hkl) − <I_hkl>|/∑_hkl∑_iI_i(hkl), where I_i(hkl) is the scaled intensity of the ith measurement of a reflection and <I_hkl> is the average intensity for that reflection.

R = ∑_hkl|F_{obs, hkl} – F_calc,hkl|/∑_hkl|F_obs,hkl| × 100, where R_free was calculated on a test set comprising 4.2% of the data excluded from refinement.

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