Table 2.
Data collection and refinement statistics
| PO43−-hAPRT | Hx-PRPP-Mg2+-hAPRT | IMP-hAPRT | GMP-hAPRT | |
|---|---|---|---|---|
| PDB ID | 6HGP | 6HGQ | 6HGR | 6HGS |
| Data collection | ||||
| Synchrotrons | SOLEIL | ESRF | ESRF | SOLEIL |
| Beamlines | PX1 | ID14–4 | ID29 | PX1 |
| Space group | P1 | P1 | P1 | P1 |
| a, b, c (Å) | 47.4, 47.6, 47.7 | 49.1, 49.8, 71.8 | 47.6, 47.6, 47.9 | 47.4, 47.7, 47.8 |
| α, β, γ (°) | 77.1, 69.4, 61.7 | 90.1, 93.2, 102.3 | 76.4, 69.2, 61.3 | 76.7, 69.3, 61.5 |
| Resolution (Å) | 1.70 | 1.90 | 1.52 | 1.55 |
| Number of molecules in asymmetric units | 2 | 4 | 2 | 2 |
| Measured reflections | 78,393 | 112,869 | 175,078 | 98,424 |
| Redundancya | 2.2 (2.2) | 2.4 (2.4) | 3.6 (3.6) | 2.3 (2.2) |
| Rmeasb | 0.090 (0.44) | 0.092 (0.19) | 0.060 (0.79) | 0.059 (0.39) |
| 〈I/σ(I)〉 | 6.1 (1.7) | 8.6 (4.6) | 11.9 (1.7) | 9.1 (2.3) |
| Completeness (%) | 94.8 (94.2) | 90.0 (84.0) | 92.5 (89.9) | 94.6 (93.1) |
| Refinement statistics | ||||
| Unique reflections | 35,712 | 44,643 | 46,361 | 44,806 |
| Rfc | 0.182 | 0.174 | 0.170 | 0.158 |
| Rfreed | 0.205 | 0.213 | 0.196 | 0.177 |
| Number of Atoms | 2876 | 6154 | 3049 | 3034 |
| Protein | 2729 | 5681 | 2839 | 2809 |
| Ligands/ions | 10 | 132 | 46 | 54 |
| Water | 137 | 341 | 164 | 171 |
| Ramachandran plote | ||||
| Favored (%) | 100 | 100 | 100 | 100 |
| Outliers (%) | 0 | 0 | 0 | 0 |
| RMS deviations | ||||
| Bond lengths (Å) | 0.007 | 0.007 | 0.007 | 0.007 |
| Bond angles (°) | 1.1 | 1.3 | 1.3 | 1.1 |
aValues in parenthesis are for the highest shelves.
bRmeas = Σhkl(N(hkl)/(N(hkl) − 1))1/2|I − 〈I〉|/Σhkl〈I〉, where I is the intensity of the hkl reflection; 〈I〉 is the average over symmetry-related observation of the hkl reflection.
cRf = Σ|Fobs − Fcalc|/ΣFobs, where Fobs and Fcalc are the observed and the calculated structure factors, respectively.
dRfree was calculated using 5% of reflections that were selected randomly and set aside during the refinement.
e Calculated using Molprobity.