Table 1 Crystallographic statistics of N-domain ACE in complex with Ac-SDKP fragments.
From: Structural basis of Ac-SDKP hydrolysis by Angiotensin-I converting enzyme
N-dom:Ac-SD | N-dom:KP | |
---|---|---|
Resolution (Å) | 1.8 | 1.8 |
Space group | P1 | |
Cell dimensions and angles Number of molecules/asymmetric unit | a = 73, b = 77, c = 83 Å; α = 89, β = 64, γ = 75° 2 | a = 73, b =102, c = 115 Å; α = 85, β = 86, γ = 82° 4 |
Total/Unique reflections | 419,370 130,327 | 936,596 293,868 |
Completeness (%)a | 90 (58) | 97 (96) |
R merge a , b | 10.9 (64.9) | 10.3 (70.2) |
R pim a , c | 7.1 (43.9) | 6.8 (45.7) |
I/σ(I)a | 6.1 (1.6) | 6.2 (1.5) |
R cryst d | 20.2 | 20.7 |
R free e | 22.8 | 23.5 |
RMSD in bond lengths (Å) | 0.010 | 0.007 |
RMSD in bond angles (°) | 1.37 | 1.18 |
B- factor statistics (Å2) | ||
Protein all atoms (per chain) | 24.7/30.2 | 30.3/31.3/25.9/25.8 |
Protein main chain atoms (per chain) | 23.8/29.4 | 29.6/30.7/25.2/25.2 |
Protein side chain atoms (per chain) | 25.7/31.0 | 31.0/31.8/26.5/26.5 |
Peptide atoms (per chain) | 42.0/39.9 | 25.9/26.0/25.6/24.1 |
Solvent atoms | 32.2 | 32.1 |
Zn2+/Cl− ions | 17.8/19.1 | 20.6/20.8 |
Glycosylated carbohydrate atoms | 64.3 | 56.1 |
Ramachandran statistics (Molprobity) | ||
Favored | 98.1% | 98.1% |
Outliers | 0.3% | 0.1% |
PDB code | 4ufa | 4ufb |