| Iodide | Phosphate | Malonic acid |
---|---|---|---|
Data reduction | Â | Â | Â |
Space group | C2 | F 222 | F 222 |
Unit-cell parameters | a = 103.2 Å, b = 49.9 Å, c = 62.0 Å, β = 108.6° | a = 77.7 Å, b = 85.2 Å, c = 96.3 Å | a = 77.5 Å, b = 84.4 Å, c = 96.2 Å |
Resolution range (Ã…) | 50-1.9 (1.95-1.90) | 50-1.8 (1.85-1.80) | 50-1.7 (1.74-1.70) |
Unique reflections | 23,513 (1520) | 14,967 (1088) | 16,561 (1028) |
Rmerge | 0.043 (0.286) | 0.123 (0.397) | 0.044 (0.256) |
Mean I/σ(I) | 13.9 (2.9) | 17.5 (3.0) | 34.7 (6.6) |
Completeness | 98.9% (87.5%) | 99.8% (98.7%) | 94.5% (80.2%) |
Multiplicity | 5.8 (2.9) | 6.9 (3.9) | 9.6 (5.3) |
Phasing | Â | Â | Â |
Anomalous Correlation | 58% (8%) | Â | Â |
SigAno | 1.53 (0.81) | Â | Â |
Iodide Sites | 21 | Â | Â |
FOM (Phaser EP) | 0.53 | Â | Â |
Refinement | Â | Â | Â |
Rcryst | 0.166 (0.185) | 0.150 (0.212) | 0.144 (0.156) |
Rfree | 0.205 (0.242) | 0.176 (0.270) | 0.175 (0.189) |
RMSD bonds (Ã…) | 0.015 | 0.015 | 0.012 |
RMSD angles (°) | 1.364 | 1.288 | 1.323 |
Protein Atoms | 2415 | 1198 | 1210 |
Waters | 213 | 173 | 169 |
Iodide Ions | 29 | 0 | 0 |
Mean B-factor (Ã…2) | 18.3 | 13.2 | 13.7 |
Reflections | 22,275 (1434) | 14,170 (1031) | 15,677 (968) |
Rfree Reflections | 1205 | 752 | 832 |
Validation | Â | Â | Â |
Ramachandran favored | 100% | 100% | 98.7% |
Ramachandran outliers | 0% | 0% | 0% |
Molprobity score [35] | 1.42 (97th percentile) | 0.98 (100th) | 1.32 (97th) |
PDB ID | 3QD5 | 3SDW | 3SGW |