Table 2. Data-collection and refinement statistics for PepTSt and AlgE.
All data-processing statistics are reported with Friedel pairs merged. Values in parentheses are for the highest resolution shell.
| PepTSt | PepTSt | AlgE | AlgE | |
|---|---|---|---|---|
| PDB code | 4xnj | 4xni | 4xnl | 4xnk |
| Data collection | ||||
| Temperature (K) | 100 | 293 | 100 | 293 |
| Sample treatment | Loop | In situ | Loop | In situ |
| Space group | C2221 | C2221 | P212121 | P212121 |
| Unit-cell parameters | ||||
| a () | 102.88 | 106.88 | 47.38 | 48.01 |
| b () | 110.16 | 114.61 | 73.12 | 74.34 |
| c () | 110.96 | 111.13 | 184.84 | 184.69 |
| = = () | 90 | 90 | 90 | 90 |
| Unit-cell volume (3) | 1257539 | 1361289 | 640364 | 659170 |
| Wavelength () | 1.03313 | 1.03319 | 1.03321 | 1.03318 |
| No. of crystals | 1 | 572 | 1 | 175 |
| Resolution () | 502.30 (2.442.30) | 502.80 (2.872.80) | 502.90 (3.062.90) | 502.80 (2.902.80) |
| R meas | 0.121 (1.106) | 0.412 (1.673) | 0.375 (2.037) | 0.318 (1.116) |
| R p.i.m. † | 0.058 (0.533) | 0.130 (0.534) | 0.175 1.030) | 0.134 (0.478) |
| I/(I) | 9.4 (1.3) | 4.0 (1.1) | 5.5 (1.2) | 4.0 (1.1) |
| Completeness (%) | 99.2 (97.2) | 99.9 (99.8) | 96.5 (99.0) | 94.3 (96.0) |
| Multiplicity | 4.4 (4.3) | 10.1 (9.8) | 4.6 (4.6) | 5.6 (5.4) |
| CC1/2 | 0.99 (0.59) | 0.98 (0.49) | 0.99 (0.43) | 0.98 (0.57) |
| Mosaicity‡ () | 0.07 | 0.05 | 0.36 | 0.07 |
| Refinement | ||||
| Resolution () | 49.342.30 | 48.162.80 | 47.122.90 | 47.422.80 |
| No. of reflections | 28208 | 17118 | 14392 | 16066 |
| R work/R free | 0.20/0.25 | 0.21/0.24 | 0.25/0.29 | 0.23/0.27 |
| No. of atoms | ||||
| Protein | 3613 | 3450 | 3377 | 3347 |
| Ligand/ion | 291 | 225 | 230 | 95 |
| Water | 53 | 16 | 28 | 26 |
| B factors (2) | ||||
| Protein | 53.41 | 78.54 | 53.66 | 51.89 |
| Ligand/ion | 67.09 | 99.20 | 60.41 | 74.61 |
| Water | 46.95 | 78.21 | 40.58 | 49.50 |
| R.m.s. deviations | ||||
| Bond lengths () | 0.007 | 0.009 | 0.008 | 0.008 |
| Bond angles () | 1.182 | 1.314 | 1.09 | 1.07 |
| Ramachandran plot | ||||
| Favoured (%) | 98.48 | 96.6 | 94.3 | 94.7 |
| Allowed (%) | 1.52 | 3.4 | 5.5 | 4.8 |
| Outliers (%) | 0 | 0 | 0.2 | 0.5 |
| MolProbity clashscore | 7.30 | 6.22 | 4.63 | 2.38 |
†
R p.i.m. was calculated as R meas/(multiplicity)1/2.
‡
For IMISX data, the mosaicity is reported as the median over all crystals.