TABLE 2 .
X-ray data collection and refinement statistics
| Parameter | Value(s) fora: |
|||
|---|---|---|---|---|
| SGBP-A apo | SGBP-A/XyGO2 | SGBP-B/XyGO2 | SGBP-B (CD)/XyGO2 | |
| PDB ID no. | 5E75 | 5E76 | 5E7G | 5E7H |
| Resolution (Å) | 21.48–1.36 (1.409–1.36) | 56.13–2.3 (2.382–2.3) | 39.19–2.37 (2.455–2.37) | 30.69–1.57 (1.626–1.570) |
| Space group | P21 | I422 | R32 | P6122 |
| Unit cell dimensions, a, b, c (Å) | 52.8, 81.4, 57.7; β = 107.85° | 131.5, 131.5, 188 | 207.4, 207.4, 117.9 | 87.1, 87.1, 201.6 |
| No. of reflections | ||||
| Total | 355,272 (26,772) | 1,068,014 (102,923) | 324,544 (32,355) | 1,366,812 (129,645) |
| Unique | 99,136 (9,762) | 36,775 (3,625) | 39,362 (3,898) | 62,808 (6,068) |
| Multiplicity | 3.6 (2.7) | 29.0 (28.4) | 8.2 (8.3) | 21.8 (21.4) |
| Completeness (%) | 99.71 (98.82) | 99.63 (99.42) | 99.96 (100.00) | 98.4 (96.98) |
| Mean I/σ〈I〉 | 15.57 (2.29) | 24.93 (6.71) | 20.98 (2.36) | 38.52 (5.03) |
| Wilson B-factor | 11.91 | 31.14 | 43.91 | 17.86 |
| Rmerge | 0.04759 (0.4513) | 0.1428 (0.7178) | 0.09159 (1.197) | 0.05559 (0.7748) |
| CC1/2b | 0.999 (0.759) | 0.999 (0.982) | 0.999 (0.794) | 1.000 (0.933) |
| CC*c | 1.000 (0.929) | 1.000 (0.995) | 1.000 (0.941) | 1.000 (0.982) |
| Rwork | 0.1468 (0.2597) | 0.2178 (0.2788) | 0.1975 (0.3018) | 0.1560 (0.2008) |
| Rfree | 0.1738 (0.2632) | 0.2482 (0.2978) | 0.2260 (0.3219) | 0.1712 (0.2019) |
| No. of non-hydrogen atoms | ||||
| All | 4,562 | 4,319 | 3,678 | 2,328 |
| Macromolecules | 4,079 | 3,974 | 3,425 | 1,985 |
| Ligands | 39 | 116 | 127 | 25 |
| Water | 444 | 229 | 126 | 318 |
| No. of protein residues | 506 | 492 | 446 | 260 |
| RMSD | ||||
| Bond length (Å) | 0.008 | 0.007 | 0.005 | 0.009 |
| Bond angle (°) | 1.15 | 0.96 | 0.87 | 1.18 |
| Ramachandran statistics | ||||
| Favored (%) | 98 | 95 | 97 | 98 |
| Outliers (%) | 0 | 0.41 | 0.23 | 0 |
| Clash score | 0.5 | 2.13 | 0.86 | 1.27 |
| Avg B-factors | ||||
| All | 16.1 | 53.2 | 53 | 25.4 |
| Macromolecules | 15.2 | 53.5 | 52.5 | 22.9 |
| Ligands | 24.7 | 61 | 71.1 | 47 |
| Solvent | 24.4 | 42.9 | 47.6 | 39 |
a
Numbers in parentheses are for the highest-resolution shell.
b
CC1/2, Pearson correlation coefficient between the average intensities of each subset.
c
CC*, Pearson correlation coefficient for correlation between the observed data set and true signal.