TABLE 1.
Statistics for crystallographic data processing, refinement, and final models
| Monomer (1T1F) | Active/latent dimer (2BEH) | Complex (2B5T) | |
|---|---|---|---|
| Crystal | |||
| Space group | P21 | P21 | P1 |
| Cell dimensions (Å) | 153.84, 43.71,153.93 | 68.07, 97.27, 87.39 | 59.28, 59.53, 108.41 |
| Angles (α, β,γ) | β = 120.01 | β = 105.03 | 77.5, 78.94, 68.08 |
| Solvent content (%) | 54.4 | 50.7 | 52.8 |
| Data processing statistics | |||
| Wavelength (Å) | 0.87 (SRS 9.6) | 1.488 (SRS 14.1) | 0.87 (SRS 9.6) |
| Resolution (Å) | 44.40-2.75 (2.90-2.75) | 40.00-2.70 (2.85-2.70) | 35.71-2.10 (2.21-2.10) |
| Total reflections | 168,897 (10553) | 151,295 (15202) | 280,653 (15414) |
| Unique reflections | 44,274 (4862) | 30,217 (4359) | 71,994 (9773) |
| Multiplicity | 3.8 (2.2) | 5.0 (3.5) | 3.9 (1.6) |
| 〈I/σ (I)〉 | 5.6 (1.4) | 6.6 (1.6) | 7.9 (1.5) |
| 〈I〉/σ (〈I〉) | 11.9 (1.7) | 18.2 (2.4) | 12.6 (1.6) |
| Completeness (%) | 93.5 (71.8) | 99.7 (99.1) | 92.6 (85.9) |
| Rmerge | 0.112 (0.512) | 0.079 (0.459) | 0.075 (0.440) |
| Model | |||
| Atoms modeled | |||
| Protein | 9756 | 6231 | 8086 |
| Water | 216 | 17 | 389 |
| Carbohydrate | 285 | 123 | 171 |
| Glycerol | 18 | 6 | 72 |
| Iodide | 21 | ||
| Sulfate | 30 | ||
| Heparin | 278 | ||
| Average B-factor (Å2) | 59.70 | 63.60 | 43.30 |
| Refinement statistics | |||
| Resolution range | 38.46-2.75 (2.92-2.75) | 39.10-2.70 (2.87-2.70) | 35.70-2.10 (2.23-2.10) |
| Reflections work/free | 42,369/1,796 (5315/217) | 28,678/1,520 (4,695/245) | 68,987/2,937 (10,600/450) |
| R-factor/R-free (%) | 22.5/23.9 (37.3/37.3) | 21.9/26.5 (34.3/37.1) | 20.9/24.7 (32.3/32.0) |
| Ramachandran plot | |||
| Most favored (%) | 76.3 | 81.5 | 85.2 |
| Additionally allowed (%) | 20.6 | 16.6 | 13.7 |
| Generously allowed (%) | 3.2 | 1.9 | 1.1 |
| Disallowed (%) | 0 | 0 | 0 |