Table 1.
Data Collection and Refinement Statistics
| IGPD2+Pi (PDB: 4QNK) | IGPD2+1,2,4-Triazole (PDB: 4MU0) | E21Q IGPD2 Form A + IGP (PDB: 4MU3) | E21Q IGPD2 Form B + IGP (PDB: 4MU4) | |
|---|---|---|---|---|
| Data Collection | ||||
| Beamline | Diamond I02 | Diamond I24 | Diamond I02 | Diamond I24 |
| Wavelength (Å) | 0.9507 | 0.9686 | 0.9794 | 0.9686 |
| Space group and unit cell parameters (Å) a = b = c = | I23 | P432 | P432 | P432 |
| 225.13 | 113.1 | 113.1 | 112.9 | |
| Molecules per asymmetric unit | 8 | 1 | 1 | 1 |
| Resolution (Å) | 71.19–1.75 (1.84–1.75) | 50.59–1.3 (1.33–1.3) | 46.17–1.12 (1.14–1.12) | 65.18–1.41 (1.45–1.41) |
| Unique observations | 187811 (27,248) | 61,097 (4421) | 94,992 (6558) | 47,547 (3450) |
| Rmergea | 0.118 (0.579) | 0.053 (0.762) | 0.041 (0.568) | 0.085 (0.849) |
| Rpimb | 0.062 (0.325) | 0.023 (0.324) | 0.016 (0.303) | 0.029 (0.282) |
| Mean((I)/SD(I)) | 11.7 (2.2) | 25.2 (3.5) | 30.8 (2.5) | 17.7 (3.4) |
| Completeness (%) | 99.4 (99.4) | 100.0 (99.9) | 99.1 (93.9) | 100.0 (100.0) |
| Multiplicity | 4.2 (4.0) | 12.3 (12.5) | 9.5 (4.7) | 10.5 (10.8) |
| Refinement | ||||
| No. of non-H atoms | 13,061 | 1654 | 1753 | 1818 |
| R factor/Rfreec (%) | 13.3 (22.0)/18.9 (30.1) | 13.0 (23.2)/14.8 (25.2) | 12.2 (23.1)/13.8 (23.0) | 12.4 (18.60)/15.4 (23.1) |
| Average B factors (Å2) | 20 | 15 | 15 | 16 |
| Bond length rmsd (Å) | 0.013 | 0.011 | 0.012 | 0.012 |
| Bond angle rmsd (°) | 1.5 | 1.5 | 1.8 | 1.5 |
| Ramachandran values | 1431/1481 favored | 187/193 favored | 187/194 favored | 203/209 favored |
| 50 allowed | 6 allowed | 6 allowed | 6 allowed | |
Values in parentheses are data in the highest-resolution shell. Rmsd, root-mean-square deviation.
a
Rmerge = Σhkl Σi | Ii – Im|/Σhkl ΣiIi.
b
Rpim = Σhkl √1/n − 1Σi=1 | Ii − Im|/Σhkl ΣiIi, where Ii and Im are the observed intensity and mean intensity of related reflections, respectively.
c
R factor = (Σ||Fo| − |Fc||/Σ|Fo|) × 100, where Fo and Fc are observed and calculated structure factor amplitudes. Rfree is calculated using 5% of reflections omitted from refinement.