Table 1. Data-collection and refinement statistics for ADAM-8–batimastat (PDB entry 4dd8).
Data-collection statistics | |
Reservoir solution | 0.1 M Tris pH 8.0, 1 M sodium formate, 10% methanol |
Space group | P21 |
Unit-cell parameters | |
a (Å) | 91.6 |
b (Å) | 50.9 |
c (Å) | 93.5 |
α (°) | 90 |
β (°) | 102.4 |
γ (°) | 90 |
Resolution range (Å) | 50–2.1 |
No. of observations | 176092 |
No. of unique reflections | 49479 |
Average multiplicity | 3.6 (2.8) |
Completeness (%) | 99.3 (95.9) |
Rmerge† (%) | 10.6 (36.5) |
Average I/σ(I) | 10.9 (2.9) |
Refinement statistics | |
Resolution (Å) | 44.7–2.1 (2.18–2.10) |
No. of reflections | 47689 |
Rcryst‡ (%) | 18.8 |
Rfree§ (%) | 25.5 |
No. of non-H atoms | |
Protein | 4016 |
Ligand | 128 |
Ions | 22 |
Solvent | 415 |
Mean B factor (Å2) | |
Protein (molecule A, B, C, D) | 23.32, 22.43, 24.21, 26.25 |
Ligand (molecule A, B, C, D) | 25.40, 26.41, 23.43, 27.72 |
Ions | 27.55 |
Solvent | 26.32 |
R.m.s. deviations from ideal values | |
Bond lengths (Å) | 0.008 |
Bond angles (°) | 0.682 |
Ramachandran statistics¶ | |
Most favored regions (%) | 97.5 |
Disallowed regions (%) | 0.2 |
R merge = , where I i(hkl) is the intensity of the ith observation and 〈I(hkl)〉 is the mean intensity of the reflection.
R cryst = calculated from the working data set.
R free was calculated from 5% of data randomly chosen not to be included in refinement.
The Ramachandran results were determined by MolProbity.