Table 2.
X-ray diffraction data collection and refinement statistics
| Compound 2 | Compound 3 | Compound 4 | Compound 18 | |
|---|---|---|---|---|
|
| ||||
| Space group | I222 | I222 | I222 | I222 |
| Unit cell parameters (Å) | a = 72.80 | a = 73.08 | a = 72.99 | a = 72.85 |
| b = 141.82 | b = 141.74 | b = 141.57 | b = 140.98 | |
| c = 146.64 | c = 146.30 | c = 144.97 | c = 145.96 | |
| Wavelength (Å) | 0.97918 | 0.97918 | 0.97918 | 0.97918 |
| Resolution (Å) | 101.26 – 2.31 | 101.94 – 1.71 | 73.15 – 1.72 | 64.72 – 2.25 |
| (2.31 – 2.19) | (1.71 – 1.68) | (1.72 – 1.69) | (2.32 – 2.25) | |
| Observationsa | 183109 (26444) | 631755 (23468) | 639699 (29360) | 191098 (18009) |
| Unique reflectionsa | 38519 (5542) | 85566 (3890) | 85319 (4112) | 35985 (3268) |
| Rmerge(I)a | 0.110 (2.344) | 0.076 (2.843) | 0.119 (2.989) | 0.114 (1.315) |
| Rmeas(I)a | 0.139 (2.764) | 0.082 (3.105) | 0.127 (3.218) | 0.126 (1.451) |
| Rpim(I)a | 0.063 (1.247) | 0.030 (1.224) | 0.045 (1.170) | 0.053 (0.600) |
| Mean I/σa | 10.3 (1.0) | 15.0 (0.6) | 15.2 (0.6) | 6.3 (1.0) |
| CC1/2a | 0.997 (0.234) | 0.998 (0.333) | 0.999 (0.200) | 0.993 (0.595) |
| Completeness (%)a | 99.4 (99.7) | 99.4 (88.8) | 99.7 (94.6) | 99.8 (99.9) |
| Multiplicitya | 4.8 (4.8) | 7.4 (6.0) | 7.5 (7.1) | 5.3 (5.5) |
| No. of protein residues | 499 | 499 | 499 | 503 |
| No. of atoms | ||||
| Protein | 3708 | 3740 | 3732 | 3760 |
| FAD | 53 | 53 | 53 | 53 |
| Inhibitor | 10 | 7 | 6 | 7 |
| Water | 57 | 219 | 247 | 58 |
| R cryst a | 0.223 (0.386) | 0.207 (0.645) | 0.213 (0.658) | 0.208 (0.339) |
| R free a,b | 0.257 (0.404) | 0.234 (0.574) | 0.240 (0.653) | 0.243 (0.351) |
| rmsd bonds (Å) | 0.007 | 0.007 | 0.006 | 0.007 |
| rmsd angles (°) | 0.874 | 0.869 | 0.859 | 0.858 |
| Ramachandran plotc | ||||
| Favored (%) | 96.75 | 98.78 | 97.57 | 97.59 |
| Outliers (%) | 0.00 | 0.00 | 0.00 | 0.00 |
| Clashscore (PR)c | 3.92 (99) | 1.86 (99) | 1.60 (99) | 3.31 (99) |
| Molprobity score (PR)c | 1.76 (94) | 1.22 (98) | 1.11 (99) | 1.63 (97) |
| Average B (Å2) | ||||
| Protein | 69.1 | 43.7 | 40.3 | 70.2 |
| FAD | 48.2 | 26.8 | 23.5 | 48.1 |
| Inhibitor | 53.3 | 30.1 | 31.4 | 51.0 |
| Conserved water | N/A | 33.9 | 30.7 | N/A |
| All water | 50.7 | 40.3 | 37.9 | 52.1 |
| Coord. error (Å)d | 0.38 | 0.32 | 0.34 | 0.36 |
| PDB code | 7MWT | 7MWU | 7MWV | 7SQN |
a
Values for the outer resolution shell of data are given in parenthesis.
b
5% test set.
c
From MolProbity. The percentile ranks (PR) for Clashscore and MolProbity score are given in parentheses.
d
Maximum likelihood-based coordinate error estimate from PHENIX.