Table 4.
Data processing and refinement statistics for PriA homologues
| Data collection | |||||
| Crystal | PriB_Ssvi_apo | PriB_Ssvi_AICAR | PriB_SMg1_X1 | PriB_SMg1_X2 | PriA_Scoe_AICAR |
| Space group | P6522 | P43212 | P43212 | P43212 | P312 |
| Cell dimensions [Å] | a = 69.11, c = 175.04 | a = 72.55, c = 143.29 | a = 69.33, c = 126.93 | a = 69.55, c = 127.32 | a = 65.21, c = 104.54 |
| Temperature [K] | 100 | 100 | 100 | 100 | 100 |
| Radiation source | APS 19-ID | APS 19-ID | APS 19-BM | APS 19-ID | APS 19-ID |
| Wavelength [Å] | 0.9793 | 0.9793 | 0.9793 | 0.9793 | 0.9792 |
| Resolution [Å]* | 59.85–1.33 (1.38–1.33) | 30.00–1.60 (1.63–1.60) | 30.00–1.57 (1.60–1.57) | 30.0–1.60 (1.63–1.60) | 50–1.95 (1.98–1.95) |
| Unique reflections | 55033 (3659) | 51524 (2548) | 43584 (2100) | 41756 (1987) | 19264 (936) |
| Rmerge† | 0.071 (0.834) | 0.078 (over 1) | 0.066 (over 1) | 0.073 (0.638) | 0.148 (0.591) |
| <I>/<σI> | 26.5 (2.0) | 27.8 (2.0) | 34.9 (2.1) | 18.7 (2.0) | 6.8 (3.9) |
| Completeness [%] | 94.74 (64.61) | 99.7 (99.5) | 98.9 (98.0) | 99.2 (95.7) | 100 (100) |
| Redundancy | 9.1 (6.7) | 7.8 (7.8) | 11.7 (8.1) | 4.6 (4.1) | 6.5 (5.9) |
| Refinement | |||||
| Resolution [Å] | 26.63–1.33 | 26.84–1.60 | 27.86–1.57 | 28.94–1.60 | 38.36–1.95 |
| Reflections work/test set | 52240/2793 | 50137/1319 | 42291/1249 | 40416/1299 | 19184/985 |
| Rwork / Rfree‡ | 0.127 /0.151 | 0.152/0.181 | 0.155/0.184 | 0.155/0.190 | 0.148/0.189 |
| No. of atoms protein/ligand/water | 1862/10/352 | 1870/32/336 | 1752/20/227 | 1820/25/229 | 1761/38/256 |
| Average B factor [Å2] protein/ligand/water | 15.3/20.5/29.9 | 24.0/22.0/34.3 | 28.1/49.3/38.2 | 24.4/28.5/33.4 | 21.8/49.0/34.5 |
| Rmsd | |||||
| Bond lengths [Å] | 0.006 | 0.014 | 0.011 | 0.011 | 0.005 |
| Bond angles [°] | 1.24 | 1.62 | 1.44 | 1.33 | 0.98 |
| Ramachandran plot [%] | |||||
| Favoured | 98 | 98 | 98 | 97 | 97 |
| Outliers | 0 | 0 | 0 | 0 | 0 |
| Molprobity score | 1.29 | 0.77 | 0.69 | 0.95 | 1.4 |
| Clashscore | 4.01 | 0.53 | 0.57 | 0.82 | 4.7 |
| PDB code | 4U28 | 4TX9 | 4W9T | 4X9S | 5DN1 |
*
Values in parentheses correspond to the highest resolution shell.
†
Rmerge = ΣhΣj|Ihj-<Ih>|/ΣhΣjIhj, where Ihj is the intensity of observation j of reflection h.
‡
R = Σh|Fo|-|Fc|/Σh|Fo| for all reflections, where Fo and Fc are observed and calculated structure factors, respectively. Rfree is calculated analogouslyfor the test reflections, randomly selected and excluded from the refinement.