Table 1 Data collection and refinement statistics (molecular replacement)
From: Aficamten is a small-molecule cardiac myosin inhibitor designed to treat hypertrophic cardiomyopathy
PPS-MD–AFICAMTEN | |
|---|---|
Data collection | |
Space group | P21 |
Cell dimensions | |
a, b, c (Å) | 69.424, 128.326, 103.530 |
α, β, γ (°) | 90.000, 91.467, 90.000 |
Resolution (Å) | 103.496–2.332 (2.591–2.332) |
Rmerge (all I+ & I−) | 0.110 (1.122) |
Rmerge (within I+ & I−) | 0.102 (1.009) |
Number of observations (total) | 365,861 (17,585) |
Number of observations (unique) | 51,951 (2,599) |
I / σI | 10.4 (1.6) |
Completeness (spherical) (%) | 67.3 (12.5) |
Completeness (ellipsoidal) (%) | 93.8 (62.7) |
Redundancy | 7.0 (6.8) |
CC1/2 | 0.998 (0.608) |
Refinement | |
Resolution (Å) | 46.60–2.33 (2.39–2.33) |
No. reflections | 51,926 (254) |
Rwork/Rfree | 0.197/0.234 |
No. atoms | 11,954 |
Protein | 11,493 |
Ligand/ion | 140 |
Water | 321 |
B-factors | 74.79 |
Protein | 75.12 |
Ligand/ion | 66.28 |
Water | 63.52 |
r.m.s. deviations | |
Bond lengths (Å) | 0.016 |
Bond angles (°) | 1.84 |
