Skip to main content

Advertisement

Table 1 Data collection and refinement statisticsa

From: Structural basis of polyethylene glycol recognition by antibody

 3.3-Fab/PEG2B5-Fab/PEG/CR32D6-Fab/PEG
Data collection
 Wavelength (Å)1.01.01.0
 Space groupP21P43212P3221
 Unit-cell a, b, c (Å)69.30, 177.35, 89.0298.90, 98.90, 96.7173.66, 73.66, 191.25
 α, β, γ (°)90.0, 92.0, 90.090.0, 90.0, 90.090.0, 90.0, 120.0
 Resolution (Å)25.0–2.6 (2.69–2.60)20.0–2.3 (2.38–2.30)30.0–1.91 (1.98–1.91)
 Unique reflections64,434 (6420)21,952 (2123)47,075 (4515)
Rpim (%)5.2 (36.1)3.0 (29.6)4.2 (21.8)
 Average I/σ(I)15.1 (2.2)25.3 (2.8)16.5 (2.1)
 Completeness98.6 (98.5)99.9 (100.0)98.5 (96.4)
 Redundancy3.1 (3.0)7.0 (7.0)3.5 (3.2)
 Average CC1/20.928 (0.699)0.954 (0.808)0.951 (0.854)
 Z411
Refinement
 No. of reflections63,647 (5475)21,890 (2094)43,899 (2744)
Rwork (%)21.08 (29.71)18.70 (24.89)16.87 (20.53)
Rfree (%)24.01 (34.03)22.55 (27.00)21.35 (26.74)
No. of atoms/Avg. B factor (Å2)
 Protein13,044/45.43258/37.03445/22.9
 PEG + Crown ether157/53.5154/43.353/33.1
 Water molecules826/45.1387/42.5567/36.1
RMSD from ideal values
 Bond lengths (Å)0.00240.00250.0076
 Bond angles (°)0.690.610.95
Ramachandran statistics (%)b
 Favored98.0997.3797.11
 Allowed1.672.632.45
 Outliers0.240.000.44
 Clash score3.793.442.48
 MolProbity score1.531.261.26
 PDB code6JU06JWC6JP7
  1. aValues corresponding to the highest resolution shell are shown in parentheses
  2. bThe stereochemistry of the model was validated with MolProbity [20]