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. 2017 Nov;1865(11Part A):1336–1347. doi: 10.1016/j.bbapap.2017.08.005

Table 1.

Data processing and refinement statistics.

Data processing Fce3–4 (1) Fe3–4 (2) Fce3–4 (3) IgE-Fc
Structure name P 1 P 21 “large” P 21 “small” IgE-Fc
No. of molecules in asymmetric unit 3 2 1 1
Space group P 1 P 1 21 1 P 1 21 1 P 21 21 2
Unit cell dimensions (Å) a = 47.67 a = 66.48 a = 46.53 a = 130.67
b = 90.30 b = 100.36 b = 104.07 b = 75.78
c = 92.91 c = 77.86 c = 52.94 c = 79.82
a = 114.41° ß = 97.35° ß = 101.54°
ß = 90.63°
? = 96.10°
Resolution (Å): overall (outer shell) 81.61–2.20 100.36–2.00 51.87–2.26 79.82–1.75
(2.25–2.20) (2.05–2.00) (2.33–2.26) (1.80–1.75)
Completeness (%)a 98.9 (97.0) 100 (100) 99.9 (99.9) 99.9 (99.8)
Multiplicitya 5.7 (3.8) 14 (8.8) 4.1 (4.2) 13.1 (11.4)
Mean ((I)/s(I))a 7.5 (2.0) 14 (1.6) 5.9 (2.0) 14.0 (1.3)
Rmergea 0.13 (1.103) 0.291 (2.218) 0.130 (1.834) 0.098 (1.982)
Rpima 0.085 (0.899) 0.069 (1.143) 0.069 (1.000) 0.028 (0.607)
CC1/2a 0.997 (0.656) 0.995 (0.651) 0.993 (0.362) 0.999 (0.495)
Wilson B-factor (Å2) 43.66 32.92 46.51 25.10



Refinement Fce3–4 (1) Fe3–4 (2) Fce3–4 (3) IgE-Fc

Rwork/Rfree (%)b 21.34/23.36 20.24/22.60 20.15/23.56 19.73/23.23
No. of reflections 60,090 68,373 23,108 80,159
RMSD:
 Bond lengths (Å) 0.003 0.003 0.006 0.009
 Bond angles (°) 0.591 0.619 0.767 0.944
 Coordinate error (Å) 0.27 0.25 0.30 0.27
No. of atoms:
 Protein 8732 6358 2986 4933
 Carbohydrate 346 263 122 144
 Solvent 213 519 37 601
 Other 73c 33d 50e 72f
Ramachandran plot:
 Favoured (%) 98.09 98.28 97.42 98.00
 Allowed (%) 99.82 100 100 100
a

Values in parentheses are for the highest resolution shell.

b

Rfree set comprises 5% of reflections.

c

Ethylene glycol, polyethylene glycol, phosphate.

d

Ethylene glycol, polyethylene glycol.

e

Ethylene glycol, polyethylene glycol, sulphate.

f

Ethylene glycol, polyethylene glycol.