Table 1.
Data collection and refinement statistics
| ZhuI ARO/CYC
|
||||
|---|---|---|---|---|
| Native* | SeMet derivative* |
|||
| Peak | Inflection | Remote | ||
| Crystallographic Data: | ||||
| Wavelength (Å) | 0.97607 | 0.97903 | 0.97923 | 0.96104 |
| Resolution (Å) | 50–2.4 | 50–3.3 | 50–3.3 | 50–3.4 |
| Space group | P212121 | P212121 | P212121 | P212121 |
| Unit-cell parameters | ||||
| a (Å) | 50.016 | 49.523 | 49.523 | 49.482 |
| b (Å) | 135.731 | 136.598 | 136.587 | 136.497 |
| c (Å) | 175.496 | 175.921 | 176.001 | 175.950 |
| α = β = γ (°) | 90 | 90 | 90 | 90 |
| Total observations | 334640 | 267978 | 268231 | 123683 |
| Unique reflections | 48168 | 19016 | 19044 | 17599 |
| High res. shell (Å) | 2.49–2.40 | 3.42–3.30 | 3.42–3.30 | 3.52–3.40 |
| Average redundancy† | 7.0 (6.3) | 14.1 (14.4) | 14.1 (14.3) | 7.0 (7.2) |
| Completeness (%) | 99.8 (99.0) | 100 (100) | 100 (100) | 100 (100) |
| Mean I/σ(I) | 16.4 (3.7) | 18.1 (7.0) | 17.6 (6.6) | 11.6 (4.2) |
| Rsym (%) | 12.8 (46.6) | 18.2 (40.6) | 18.1 (43.1) | 19.2 (48.3) |
| Refinement: | ||||
| Resolution (Å) | 50–2.4 | |||
| No. of reflections | 45669 | |||
| No. of protein atoms | 7679 | |||
| No. of water atoms | 167 | |||
| No. of heteroatoms | 101 | |||
| No. of TLS groups | 24 | |||
| Rcrys (%) | 19.3 | |||
| Rfree (%) | 26.1 | |||
| Geometry: | ||||
| rmsd bonds (Å) | 0.028 | |||
| rmsd angles (°) | 2.5 | |||
| Ave. B factors (Å2) | 21.0 | |||
| Ramachandran (%) | ||||
| Most favored | 89.1 | |||
| Additional allowed | 10.9 | |||
| Generously allowed | 0 | |||
*
Single crystals were used to collect the corresponding monochromatic and multiwavelength data.
†
Values in parentheses represent the highest resolution shell