Data collection and refinement statistics
| . | Benzamidine complex . | Compound 1 complex . |
|---|---|---|
| PDB code . | 6B74 . | 6B77 . |
| Data collection | ||
| Wavelength, Å | 0.9795 | 0.9787 |
| Resolution range, Å | 50.00-2.32 (2.40-2.32) | 50.00-2.37 (2.47-2.37) |
| Space group | I 41 | I 41 |
| Unit cell: a, b, c, Å | 80.289, 80.289, 121.731 | 79.402, 79.402, 122.246 |
| Total reflections | 102 197 | 95 803 |
| Unique reflections | 16 576 (1 632) | 15 282 (1 524) |
| Multiplicity | 6.2 (6.4) | 6.3 (6.4) |
| Completeness, % | 99.9 (100.0) | 99.8 (100.0) |
| <I>/σ(I) | 18.19 (2.98) | 21.4 (3.4) |
| Rmerge (%)* | 8.4 (84.9) | 7.9 (86.7) |
| Refinement | ||
| Resolution range, Å | 36.22-2.32 (2.41-2.32) | 41.35-2.37 (2.45-2.37) |
| Rwork (%)/Rfree (%)† | 19.0 (29.6)/22.2 (32.7) | 17.4 (24.4)/21.8 (32.2) |
| No. of nonhydrogen atoms‡ | 1952 | 2015 |
| Protein | 1849 | 1848 |
| Ligands | 64 | 70 |
| Waters | 51 | 97 |
| RMS bonds, Å | 0.004 | 0.012 |
| RMS angles, ° | 0.832 | 1.360 |
| Ramachandran favored, % | 96.7 | 95.6 |
| Ramachandran allowed, % | 2.5 | 3.6 |
| Ramachandran outliers, % | 0.8 | 0.8 |
| Average B factor, Å2 | 71.8 | 58.0 |
| Macromolecules | 71.2 | 57.4 |
| Ligands | 92.5 | 73.2 |
| Waters | 67.4 | 58.1 |
| . | Benzamidine complex . | Compound 1 complex . |
|---|---|---|
| PDB code . | 6B74 . | 6B77 . |
| Data collection | ||
| Wavelength, Å | 0.9795 | 0.9787 |
| Resolution range, Å | 50.00-2.32 (2.40-2.32) | 50.00-2.37 (2.47-2.37) |
| Space group | I 41 | I 41 |
| Unit cell: a, b, c, Å | 80.289, 80.289, 121.731 | 79.402, 79.402, 122.246 |
| Total reflections | 102 197 | 95 803 |
| Unique reflections | 16 576 (1 632) | 15 282 (1 524) |
| Multiplicity | 6.2 (6.4) | 6.3 (6.4) |
| Completeness, % | 99.9 (100.0) | 99.8 (100.0) |
| <I>/σ(I) | 18.19 (2.98) | 21.4 (3.4) |
| Rmerge (%)* | 8.4 (84.9) | 7.9 (86.7) |
| Refinement | ||
| Resolution range, Å | 36.22-2.32 (2.41-2.32) | 41.35-2.37 (2.45-2.37) |
| Rwork (%)/Rfree (%)† | 19.0 (29.6)/22.2 (32.7) | 17.4 (24.4)/21.8 (32.2) |
| No. of nonhydrogen atoms‡ | 1952 | 2015 |
| Protein | 1849 | 1848 |
| Ligands | 64 | 70 |
| Waters | 51 | 97 |
| RMS bonds, Å | 0.004 | 0.012 |
| RMS angles, ° | 0.832 | 1.360 |
| Ramachandran favored, % | 96.7 | 95.6 |
| Ramachandran allowed, % | 2.5 | 3.6 |
| Ramachandran outliers, % | 0.8 | 0.8 |
| Average B factor, Å2 | 71.8 | 58.0 |
| Macromolecules | 71.2 | 57.4 |
| Ligands | 92.5 | 73.2 |
| Waters | 67.4 | 58.1 |
Statistics for the highest-resolution shell are shown in parentheses.
RMS, root mean square deviation from ideal values (crystallography).
Rmerge = 100Σ(h)Σ(i)|I(i)–<I>|/ Σ(h)Σ(i)I(i), where I(i) is the ith intensity measurement of reflection h, and <I> is the average intensity from multiple observations.
Rfactor = Σ||Fobs|−|Fcalc||/ Σ|Fobs|. Where Fobs and Fcalc are the structure factor amplitudes from the data and the model, respectively; 10% reflections were used to calculate Rfree values.
Per asymmetric unit.