Table 1. Crystallographic data and refinement statistics.
| Dataset | UrdA′S-RT (sulfate) | UrdA′P-RT (sulfate) | UrdA′P-cryo (sulfate) | UrdA′S | UrdA′P | UrdA′S-cryo |
|---|---|---|---|---|---|---|
| PDB code | 9tk1 | 9tk3 | 9tk7 | 9tk5 | 9tk6 | 9tk8 |
| Data collection | ||||||
| Wavelength (Å) | 0.9763 | 0.9763 | 0.9794 | 0.9763 | 0.9763 | 0.9763 |
| Resolution (Å) | 109.37–1.60 (1.63–1.60) | 63.133–1.93 (1.96–1.93) | 66.28–1.50 (1.53–1.50) | 45.84–1.80 (1.864–1.80) | 45.87–1.70 (1.761–1.70) | 45.43–1.90 (1.94–1.90) |
| Space group | P3121 | P3121 | P3121 | P3121 | P3121 | P3121 |
| a, b, c (Å) | 126.293, 126.293, 66.868 | 126.265, 126.265, 66.782 | 124.143, 124.143, 66.279 | 126.176, 126.176, 66.729 | 126.239, 126.239, 66.782 | 124.55, 124.55, 66.41 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Total reflections | 833616 (40398) | 250486 (11958) | 1884032 (93343) | 577129 (34394) | 690034 (36250) | 362570 (23882) |
| Unique reflections | 80972 (3946) | 46321 (2289) | 93985 (4591) | 56836 (3321) | 67479 (3561) | 46942 (3008) |
| Multiplicity | 10.3 (10.2) | 5.4 (5.2) | 20.0 (20.3) | 10.2 (10.4) | 10.2 (10.2) | 7.7 (7.9) |
| Completeness (%) | 100 (100) | 99.8 (100) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 99.99 (99.99) |
| Mean I/σ(I) | 15.3 (1.4) | 9.0 (2.5) | 21.9 (2.4) | 10.2 (1.7) | 12.7 (2.2) | 11.2 (1.7) |
| Rmerge | 0.078 (1.799) | 0.202 (1.956) | 0.081 (1.719) | 0.120 (1.116) | 0.102 (1.036) | 0.097 (1.513) |
| CC1/2 | 0.999 (0.561) | 0.988 (0.321) | 1.000 (0.772) | 0.998 (0.826) | 0.999 (0.798) | 0.998 (0.760) |
| Refinement | ||||||
| Resolution (Å) | 32.01–1.60 | 31.99–1.93 | 53.76–1.50 | 31.97–1.80 | 31.56–1.70 | 31.62–1.90 |
| Reflections | 80928 (2735) | 46126 (2749) | 93934 (3078) | 56721 (2777) | 67434 (2766) | 46840 (2720) |
| Rwork/Rfree | 0.1087/0.1392 | 0.1464/0.1763 | 0.1129/0.1392 | 0.1491/0.1690 | 0.1426/0.1613 | 0.1562/0.1981 |
| No. of atoms | ||||||
| Protein | 3554 | 3508 | 3516 | 3513 | 3507 | 3463 |
| Ligands | 69 | 69 | 121 | 69 | 66 | 69 |
| Solvent | 293 | 330 | 535 | 280 | 314 | 417 |
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.008 | 0.007 | 0.009 | 0.006 | 0.006 | 0.006 |
| Bond angles (°) | 01.00 | 0.79 | 1.05 | 0.80 | 0.80 | 0.75 |
| Ramachandran plot (%) | ||||||
| Favored | 97.79 | 97.57 | 97.57 | 97.57 | 98.01 | 97.35 |
| Allowed | 2.21 | 2.43 | 2.43 | 2.43 | 1.99 | 2.65 |
| Outliers | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
| Rotamer outliers (%) | 0.53 | 0.27 | 0.27 | 0.54 | 0.54 | 0.56 |
| Clashscore | 1.81 | 1.41 | 0.55 | 1.26 | 1.12 | 1.57 |
| B factors (Å2) | ||||||
| Protein | 26.78 | 20.53 | 21.49 | 26.31 | 23.96 | 37.77 |
| Ligands | 18.35 | 12.47 | 27.25 | 18.35 | 15.13 | 31.84 |
| Solvent | 41.49 | 31.68 | 37.26 | 37.36 | 36.37 | 44.87 |