Table 4 Processing and refinement statistics
Data processing | ternary complex 1:1:1 | ternary complex 1:2:2 |
|---|---|---|
Space group | P212121 | P3221 |
Unit cell | a = 64.1 Å, b = 65.4 Å, c = 114.1 Å α = β = γ = 90° | a = b = 82.8 Å, c = 111.1 Å α = β = 90°, γ = 120° |
Resolution (Å) | 20.0–1.81 Å (1.89–1.81 Å) | 41.4–1.78 Å (1.84–1.78 Å) |
Wavelength | 1.5418 Ã… | 1.5418 Ã… |
Number of measured reflectionsc | 134179 (11577) | 282925 (18238) |
Number of unique reflectionsc | 43615 (4532) | 42606 (4140) |
Completeness | 98.6 (93.7)% | 99.6 (98.7)% |
Multiplicity | 2.9 (2.6) | 6.6 (4.4) |
Rsym for all reflections | 5.5 (38.9)% | 6.9 (51.4)% |
<Intensity/σ> | 9.6 (2.5) | 12.6 (2.6) |
Refinement statistics | ||
Resolution | 20–1.85 Å (1.92–1.85 Å) | 40–1.92 Å (1.99–1.92 Å) |
Rcryst | 21.6 (36.7)% | 22.8 (42.5)% |
Rfree (Test set 5%) | 22.5 (41.3)% | 26.4 (42.5)% |
r.m.s. deviation | Â | Â |
   Bonds | 0.013 Å | 0.006 Å |
   Angles | 1.572° | 1.249° |
   Torsion angles | 1.084° | 0.794° |
Average B-Factor | 38.7 Ã…2 | 52.4 Ã…2 |
Cross-validated sigma coordinate error | 0.37 Ã… | 0.45 Ã… |
Solvent content | 52.8% | 60.9% |
Procheck analysisd | ||
Residues in most favored region | 86.4% (291) | 86.2% (219) |
Residues in additional allowed region | 11.9% (40) | 13.0% (33) |
Residues in generously allowed region | 1.8% (6) | 0.8% (2) |
Residues in disallowed region | 0% (0) | 0% (0) |