Crystallographic data collection and refinement statistics
| . | FXI-HKP . | FXI-P39 . | FXI-LP2 . |
|---|---|---|---|
| Data collection | |||
| Space group | P43212 | P43212 | P43212 |
| Cell dimensions | |||
| a, b, c, Å | 80.6, 80.6, 251.8 | 81.3, 81.3, 252.2 | 81.1, 81.1, 253.0 |
| α, β, γ, ° | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution, Å | 39.8-2.85 (2.92-2.85) | 77.4-2.80 (2.90-2.80) | 77.3-3.0 (3.08-3.0) |
| Rsym* | 0.083 | 0.094 | 0.158 |
| I/sigI | 16.0 (3.0) | 17.1 (2.8) | 12.5 (3.1) |
| Completeness, % | 99.9 (100.0) | 95.1 (71.9) | 97.8 (97.2) |
| Redundancy | 6.0 (6.2) | 8.3 (3.5) | 9.8 (9.1) |
| Refinement | |||
| Number of reflections | 20 319 | 19 565 | 23 419 |
| Rwork /Rfree† | 0.226/0.285 | 0.201/0.264 | 0.210/0.279 |
| B-factors, Å2 | |||
| Protein | 81.5 | 74.6 | 80.30 |
| Ligands | 21.0 | 111.80 | 117.50 |
| Root mean square deviations | |||
| Bond lengths, Å | 0.011 | 0.015 | 0.022 |
| Bond angles, ° | 1.82 | 1.82 | 1.98 |
| Protein Data Bank code | 5I25 | 5EOK | 5EOD |
| . | FXI-HKP . | FXI-P39 . | FXI-LP2 . |
|---|---|---|---|
| Data collection | |||
| Space group | P43212 | P43212 | P43212 |
| Cell dimensions | |||
| a, b, c, Å | 80.6, 80.6, 251.8 | 81.3, 81.3, 252.2 | 81.1, 81.1, 253.0 |
| α, β, γ, ° | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution, Å | 39.8-2.85 (2.92-2.85) | 77.4-2.80 (2.90-2.80) | 77.3-3.0 (3.08-3.0) |
| Rsym* | 0.083 | 0.094 | 0.158 |
| I/sigI | 16.0 (3.0) | 17.1 (2.8) | 12.5 (3.1) |
| Completeness, % | 99.9 (100.0) | 95.1 (71.9) | 97.8 (97.2) |
| Redundancy | 6.0 (6.2) | 8.3 (3.5) | 9.8 (9.1) |
| Refinement | |||
| Number of reflections | 20 319 | 19 565 | 23 419 |
| Rwork /Rfree† | 0.226/0.285 | 0.201/0.264 | 0.210/0.279 |
| B-factors, Å2 | |||
| Protein | 81.5 | 74.6 | 80.30 |
| Ligands | 21.0 | 111.80 | 117.50 |
| Root mean square deviations | |||
| Bond lengths, Å | 0.011 | 0.015 | 0.022 |
| Bond angles, ° | 1.82 | 1.82 | 1.98 |
| Protein Data Bank code | 5I25 | 5EOK | 5EOD |
Values in parentheses are for highest-resolution shell.
Rsym is Sum(h) [Sum(j) [I(hj) − <Ih>]/Sum(hj) < Ih>, where I is the observed intensity and <Ih> is the average intensity of multiple observations from symmetry-related reflections calculated with SCALA.
Rwork is Sum(h) ||Fo|h − |Fc|h|/Sum(h) |Fo|h, where Fo and Fc are the observed and calculated structure factors, respectively. Rfree is computed as in Rwork, but only for (5%) randomly selected reflections, which were omitted in refinement, calculated using REFMAC.