Table 3. MA6 F ab NPNA 3 data collection... | Rockefeller University Press

Table 3.

MA6 F_ab + NPNA₃ data collection and refinement statistics

PDB ID	9CR9
Data collection
Wavelength (Å)	0.9795
Resolution range	47.72–1.8 (1.864–1.8)
Space group	P 1 2₁ 1
Unit cell dimensions
a, b, c (Å)	46.6, 61.0, 153.0
α, β, γ (°)	90, 90, 90
Total reflections	137,629 (13,558)
Unique reflections	74,608 (7,426)
Multiplicity	1.8 (1.8)
Completeness (%)	93.3 (93.1)
I/σI	5.93 (2.14)
Wilson B-factor	17.1
R_merge	0.077 (0.4335)
CC_1/2	0.941 (0.626)
Refinement
Unique reflections	74,522 (7,401)
R_work	0.1853 (0.2749)
R_free	0.2153 (0.3039)
Number of non-hydrogen atoms	7,814
Macromolecules	6,652
Ligands	0
Solvent	1,162
Protein residues	872
RMSD bond lengths (Å)	0.008
RMSD bond angles (°)	0.96
Ramachandran favored (%)	98.36
Ramachandran allowed (%)	1.64
Ramachandran outliers (%)	0.00
Rotamer outliers (%)	0.00
Clashscore	4.05
Average B-factor (Å²)	23.9
Macromolecules	22.1
Solvent	34.1

PDB ID	9CR9
Data collection
Wavelength (Å)	0.9795
Resolution range	47.72–1.8 (1.864–1.8)
Space group	P 1 2₁ 1
Unit cell dimensions
a, b, c (Å)	46.6, 61.0, 153.0
α, β, γ (°)	90, 90, 90
Total reflections	137,629 (13,558)
Unique reflections	74,608 (7,426)
Multiplicity	1.8 (1.8)
Completeness (%)	93.3 (93.1)
I/σI	5.93 (2.14)
Wilson B-factor	17.1
R_merge	0.077 (0.4335)
CC_1/2	0.941 (0.626)
Refinement
Unique reflections	74,522 (7,401)
R_work	0.1853 (0.2749)
R_free	0.2153 (0.3039)
Number of non-hydrogen atoms	7,814
Macromolecules	6,652
Ligands	0
Solvent	1,162
Protein residues	872
RMSD bond lengths (Å)	0.008
RMSD bond angles (°)	0.96
Ramachandran favored (%)	98.36
Ramachandran allowed (%)	1.64
Ramachandran outliers (%)	0.00
Rotamer outliers (%)	0.00
Clashscore	4.05
Average B-factor (Å²)	23.9
Macromolecules	22.1
Solvent	34.1

Statistics for the highest resolution shell are shown in parentheses. PDB, Protein Data Bank.