Table 2. X-ray data collection and structure determination statistics.
Table 2—source data 1. Validation report for PDB ID 6D9Q.
elife-47534-table2-data1.pdf (483.9KB, pdf)
DOI: 10.7554/eLife.47534.016
Table 2—source data 2. Validation report for PDB ID 6D9R.
elife-47534-table2-data2.pdf (432.8KB, pdf)
DOI: 10.7554/eLife.47534.017
Table 2—source data 3. Validation report for PDB ID 6D9S.
elife-47534-table2-data3.pdf (483KB, pdf)
DOI: 10.7554/eLife.47534.018
| Data collection | |||
|---|---|---|---|
| Structure | HPRT with sulfates (PDB 6D9Q) |
HPRT with substrates (PDB 6D9R) |
HPRT with ppGpp (PDB 6D9S) |
| Wavelength | 0.9786 | 0.97872 | 0.9786 |
| Resolution range (highest resolution bin) (Å) | 41.3–2.06 (2.13–2.06) | 50–1.64 (1.67–1.64) | 40.2–2.11 (2.18–2.11) |
| Space group | P 31 2 1 | P 32 2 1 | P 31 2 1 |
| Unit cell | |||
| a, b, c (Å) | 82.597, 82.597, 242.416 | 113.758, 113.758, 56.731 | 82.61, 82.61, 174.92 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Completeness (%) | 99.16 (95.52) | 99.8 (99.0) | 98.92 (94.51) |
| Unique reflections | 60264 | 51750 | 40413 |
| Redundancy | 10.8 (6.4) | 21.5 (14.4) | 8.1 (6.2) |
| I/σI | 24.8 (1.74) | 31.09 (2.93) | 16.41 (1.22) |
| Rmeas | 0.124 | 0.137 (1.376) | 0.164 |
| Rpim | 0.037 | 0.029 (0.35) | 0.06 |
| CC 1/2 | (0.791) | (0.81) | (0.724) |
| Refinement | |||
| Resolution range (highest resolution bin) (Å) | 41.3–2.06 (2.11–2.06) | 37.19–1.64 (1.70–1.64) | 40.2–2.11 (2.16–2.11) |
| Rwork/Rfree a (%) | 18.2/21.7 | 16.5/19.6 | 20.2/24.4 |
| r.m.s.b deviations | |||
| Bonds (Å) | 0.004 | 0.01 | 0.003 |
| Angles (Å) | 1.03 | 1.41 | 0.812 |
| Ramachandran statistics (%) | |||
| Favored | 97.90 | 98.52 | 96.63 |
| Allowed | 2.10 | 1.48 | 3.37 |
| Disallowed | 0.00 | 0.00 | 0.00 |
| Rotamer outliers (%) | 0.78 | 0.30 | 0.63 |
| No. of atoms | |||
| Macromolecules | 5742 | 2881 | 2837 |
| Ligands | 46 | 161 | 116 |
| Solvent | 440 | 317 | 118 |
| B factor (Å2) | |||
| Macromolecules | 50.63 | 24.06 | 76.03 |
| Ligands | 68.83 | 37.76 | 161.17 |
| Solvent | 52.15 | 35.53 | 70.22 |
aRwork/Rfree = Σ||Fobs|-|Fcalc||/|Fobs|, where the working the free R factors are calculated by using the working and free reflection sets, respectively. The free R reflections were held aside throughout refinement. bRoot mean square. See Table 2—source datas 1–3 for PDB validation reports.