Table 3 Data statistics for KRASG13C covalently bound to compound 7b (PDB ID 9I7Y).
From: Targeting KRASG13C with cyclic linker based inhibitors to explore warhead orientation
Data collection | |
|---|---|
Space group | C 1 2 1(5) |
Cell dimensions | |
a, b, c [Å] | 70.01, 84.76, 88.77 |
α, β, γ [°] | 90.0, 113.26, 90.0 |
Resolution [Å] | 50.00-1.85.00.85.00.85.00.85.00.85 (1.90–1.85) |
Rmeas [%] | 4.6 (126.9) |
I/σI | 18.37 (1.37) |
Completeness [%] | 99.8 (99.7) |
CC1/2 | 99.9 (61.8) |
Redundancy | 6.86 (6.43) |
Refinement | |
Resolution [Å] | 42.38–1.85 (1.90–1.85) |
No. reflections | 40,651 |
Rwork/Rfree | 18.98/22.78 (55.79/54.51) |
No. atoms | |
Protein | chain A = 1249 chain B = 1247 chain C = 1140 total: 3636 |
Ligand | 3 × 41 |
Ions (Mg2+) | 3 |
Water | 128 |
B-factors | |
Protein | chain A = 56.28 chain B = 62.13 chain C = 61.55 |
Ligand | chain A = 52.72 chain B = 52.18 chain C = 62.00 |
Ions (Mg2+) | 52.85 |
Water | 55.83 |
R.m.s. deviations | |
Bond lengths [Å] Bond angles [°] | 0.011 1.249 |
Ramachandran [%] | |
Outliers Allowed Favored | 0 1.75 98.25 |
Rotamer [%] | |
Outliers Allowed Favored | 0.78 2.85 96.37 |
