Table 1 Crystallographic data collection and refinement statistics
From: Molecular basis of human CD22 function and therapeutic targeting
CD2220–330, 5A native (5VKJ) | CD2220–330, 5A HgCl2 | CD2220–330, 5A + α2-6 sialyllactose (5VKM) | Epratuzumab Fab (5VKK) | CD2220–330, 4Q + epratuzumab Fab (5VL3) | |||
|---|---|---|---|---|---|---|---|
Data collection | |||||||
Space group | C2 | C2 | C2 | P1 | P1 | ||
Cell dimensions | |||||||
a, b, c (Å) | 126.8, 56.6, 49.4 | 126.8, 56.6, 49.1 | 124.3, 57.9, 48.1 | 56.7, 61.5, 65.3 | 87.1, 90.2, 136.8 | ||
α, β, γ (°) | 90, 110.7, 90 | 90, 110.2, 90 | 90, 107.0, 90 | 71.8, 81.1, 75.9 | 109.4, 93.2, 99.0 | ||
Peak | Inflection | Remote | |||||
Wavelength | 0.97949 | 1.0051 | 1.0083 | 1.0033 | 0.97949 | 0.97949 | 0.97949 |
Resolution (Å)a | 46.24–2.12 (2.20–2.12) | 46.24–2.30 (2.40–2.30) | 46.24–2.30 (2.40–2.30) | 46.24–2.40 (2.50–2.40) | 32.70–2.20 (2.28–2.20) | 32.94–2.01 (2.10–2.01) | 39.19–3.10 (3.20–3.10) |
R merge | 0.063 (0.475) | 0.049 (0.464) | 0.044 (0.459) | 0.048 (0.464) | 0.106 (0.615) | 0.094 (0.551) | 0.090 (0.390) |
R pim | 0.037 (0.282) | 0.022 (0.229) | 0.019 (0.229) | 0.021 (0.214) | 0.041 (0.321) | 0.088 (0.402) | 0.090 (0.390) |
I/σ(I) | 15.8 (2.3) | 15.8 (1.7) | 18.8 (1.8) | 17.4 (2.0) | 9.9 (1.6) | 9.1 (1.6) | 8.2 (1.9) |
CC 1/2 | 99.9 (80.1) | 99.9 (83.9) | 99.9 (85.1) | 99.9 (86.1) | 99.5 (59.7) | 98.7 (52.4) | 98.7 (74.0) |
Completeness (%) | 99.8 (99.8) | 95.8 (74.9) | 95.5 (73.4) | 98.7 (90.1) | 99.6 (99.8) | 97.0 (94.6) | 94.2 (96.7) |
Redundancy | 3.8 (3.8) | 3.6 (2.1) | 3.6 (2.1) | 3.8 (2.8) | 3.8 (3.8) | 2.6 (2.8) | 1.9 (1.9) |
Refinement | |||||||
Resolution (Å) | 46–2.1 | 33–2.2 | 33–2.0 | 39–3.1 | |||
No. reflections | 18,725 (1848) | 16,679 (1681) | 52,019 (5050) | 65,849 (6779) | |||
R work/R free | 0.194/0.223 | 0.217/0.256 | 0.206/0.248 | 0.277/0.298 | |||
No. atoms | 2678 | 2604 | 7260 | 22,916 | |||
Protein | 2462 | 2436 | 6680 | 22,598 | |||
Hetero | 85 | 99 | 12 | 318 | |||
Water | 143 | 53 | 514 | 0 | |||
B factors | |||||||
Protein | 39.8 | 49.2 | 36.8 | 76.9 | |||
Hetero | 54.0 | 63.3 | 42.8 | 102.7 | |||
Water | 42.2 | 46.0 | 40.0 | NA | |||
r.m.s deviations | |||||||
Bond lengths (Å) | 0.002 | 0.005 | 0.007 | 0.006 | |||
Bond angles (°) | 0.57 | 0.78 | 0.91 | 1.32 | |||
