Data collection and refinement statistics
. | Value . |
|---|---|
| No. crystals | 1 |
| Space group | P212121 |
| Crystal size, μm | 100 × 100 × 200 |
| Cell, Å | |
| a | 46.3 |
| b | 54.2 |
| c | 118.6 |
| Wavelength, Å | 1.5418 |
| Resolution, Å (in highest resolution range) | 25.0-2.55 (2.64-2.55) |
| Reflections, no. total/no. unique | 136 320/9 949 |
| Rsym, % (in highest resolution range) | 11.3 (56.9) |
| Mn/Mn, I/σI (in highest resolution range) | 9.2 (1.9) |
| Completeness, % (in highest resolution range) | 97.9 (97.4) |
| Redundancy (in highest resolution range) | 3.1 (3.1) |
| Refinement | |
| Resolution range, Å (in highest resolution range) | 25.0-2.55 (2.64-2.55) |
| Free R reflections, % (in highest resolution range) | 4.9 (5.0) |
| Free R reflections, no. (in highest resolution range) | 481 (43) |
| rmsd bond length, Å* | 0.011 |
| rmsd bond angles, °* | 2.3 |
| Average B value | |
| Overall, Å2 | 31.1 |
| Protein atoms | 30.7 |
| N-lobe protein atoms | 33.4 |
| C-lobe protein atoms | 29.6 |
| AFN941 | 22.6 |
| DTT | 51.9 |
| Water | 36.6 |
| Rfactor, %† (in highest resolution range) | 20.4 (33.2) |
| Free Rfactor, %†‡ (in highest resolution range) | 25.4 (47.1) |
| No. nonhydrogen protein atoms | 2358 |
| No. water molecules | 166 |
| No. AFN941 atoms | 35 |
| No. DTT atoms | 16 |
| Ramachandran plot§ | |
| Most favorable region, % (no.) | 85.6 (214) |
| Disallowed regions, % (no.) | 0.8 (2) |
. | Value . |
|---|---|
| No. crystals | 1 |
| Space group | P212121 |
| Crystal size, μm | 100 × 100 × 200 |
| Cell, Å | |
| a | 46.3 |
| b | 54.2 |
| c | 118.6 |
| Wavelength, Å | 1.5418 |
| Resolution, Å (in highest resolution range) | 25.0-2.55 (2.64-2.55) |
| Reflections, no. total/no. unique | 136 320/9 949 |
| Rsym, % (in highest resolution range) | 11.3 (56.9) |
| Mn/Mn, I/σI (in highest resolution range) | 9.2 (1.9) |
| Completeness, % (in highest resolution range) | 97.9 (97.4) |
| Redundancy (in highest resolution range) | 3.1 (3.1) |
| Refinement | |
| Resolution range, Å (in highest resolution range) | 25.0-2.55 (2.64-2.55) |
| Free R reflections, % (in highest resolution range) | 4.9 (5.0) |
| Free R reflections, no. (in highest resolution range) | 481 (43) |
| rmsd bond length, Å* | 0.011 |
| rmsd bond angles, °* | 2.3 |
| Average B value | |
| Overall, Å2 | 31.1 |
| Protein atoms | 30.7 |
| N-lobe protein atoms | 33.4 |
| C-lobe protein atoms | 29.6 |
| AFN941 | 22.6 |
| DTT | 51.9 |
| Water | 36.6 |
| Rfactor, %† (in highest resolution range) | 20.4 (33.2) |
| Free Rfactor, %†‡ (in highest resolution range) | 25.4 (47.1) |
| No. nonhydrogen protein atoms | 2358 |
| No. water molecules | 166 |
| No. AFN941 atoms | 35 |
| No. DTT atoms | 16 |
| Ramachandran plot§ | |
| Most favorable region, % (no.) | 85.6 (214) |
| Disallowed regions, % (no.) | 0.8 (2) |
Cell: a = 46.3 Å, b = 54.2 Å, c = 118.6 Å, α = β = γ = 90°.
Rsym = ΣII - <I>/Σi <I>, where Ii is the intensity of the i th term and <I> is the mean observed intensity
RMS (root mean square) deviations from ideal values calculated with CNS21
Rfactor = Σ Fobs - Fcalc/Σ Fobs; free-Rfactor is the Rfactor for reflections excluded from the refinement
Values were calculated using Procheck22