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Table 2 Processing and refinement statistics for IL-4 and variants

From: A modular interface of IL-4 allows for scalable affinity without affecting specificity for the IL-4 receptor

Crystal IL-4 WT IL-4T13D IL-4F82D IL-4 T13DF82D IL-4R85A IL-4 T13DR85A IL-4 F82DR85A
Spacegroup P41212
Beamline ESRF ID14 SLS XS06 SLS XS06 ESRF ID14 Rigaku MicroMax007, VariMaxCu HighRes
Wavelength 0.9500 0.9178 0.9183 0.9500 1.5418 1.5418 1.5418
Unit Cell (Å) a = b = 90.54, c = 46.07 a = b = 90.53, c = 45.91 a = b = 90.97, c = 46.08 a = b = 91.03, c = 46.02 a = b = 91.13, c = 45.82 a = b = 91.33, c = 45.78 a = b = 91.20, c = 46.00
Resolution (Å) 20.5 – 1.8 (1.9 – 1.8) 10.6 – 1.65(1.74 – 1.65) 28.7 – 1.6 (1.69 – 1.6) 20.5 – 1.8 (1.9 – 1.8) 32.3 – 2.35 (2.43 – 2.35) 45.7 – 2.1 (2.18 – 2.1) 26.4 – 2.0 (2.07 – 2.0)
Total Reflections 94871 (18941) 152584 (40910) 375353 (34716) 104168 (24465) 36412 (3611) 60477 (6012) 70758 (6893)
Completeness (%) 99.0 (98.5) 97.1 (98.1) 100.0 (99.9) 99.6 (100.0) 98.9 (99.6) 99.4 (98.7) 98.9 (98.2)
Multiplicity 5.2 (3.6) 6.7 (6.4) 14.4 (9.3) 5.7 (4.7) 4.35 (4.32) 5.16 (5.15) 5.26 (5.29)
Rmerge 0.058 (0.230) 0.092 (0.172) 0.080 (0.291) 0.071 (0.211) 0.056 (0.265) 0.055 (0.258) 0.050 (0.278)
Average I/sigma 18.6 (4.6) 17.6 (5.2) 26.6 (5.7) 15.2 (4.9) 17.3 (4.6) 18.2 (5.6) 19.2 (5.2)
Refinement        
Resolution (outer shell) (Å) 14.9 – 1.8 (1.85 – 1.8) 10.0 – 1.65 (1.69 – 1.65) 20.0 – 1.7 (1.74 – 1.7) 14.8 – 1.8 (1.85 – 1.8) 20.0 – 2.50 (2.56 – 2.50) 20.0 – 2.1 (2.15 – 2.1) 20.0 – 2.0 (2.05 – 2.0)
# of reflections/in test set 17121/926 (1225/74) 21555/1142 (1533/84) 20694/1100 (1492/77) 17414/942 (1248/70) 6654/334 (472/28) 11162/555 (818/34) 12767/664 (893/55)
R factor 0.211 (0.219) 0.221 (0.253) 0.226 (0.246) 0.218 (0.263) 0.214 (0.224) 0.214 (0.250) 0.205 (0.253)
Free R factor 0.244 (0.272) 0.247 (0.319) 0.248 (0.281) 0.241 (0.303) 0.264 (0.316) 0.249 (0.337) 0.258 (0.308)
Average B factor (Å2) 27.2 21.1 34.8 26.4 34.5 22.1 28.8
R.m.s.d. Bonds 0.017 0.018 0.011 0.011 0.012 0.016 0.014
R.m.s.d. Angles 1.597 1.695 1.322 1.194 1.400 1.661 1.379
Ramachandran        
Most favored 89.4 91.9 89.4 91.9 91.1 92.7 92.7
Additionally favored 9.8 8.1 10.6 7.3 8.9 7.3 7.3
Generously or disallowed 0.8 (1, Thr22) - - 0.8 (1, Lys37) - - -