Table 1. Data collection and Statistics from crystallographic analyses.
| SmPncA | Ac-VEID-CHO inhibited Casp6 | |
| Wavelength (Å) | 1.000 | 1.000 |
| Space group | P 212121 | P 21 |
| Cell dimension | ||
| a, b, c (Å) | 76.5, 80.1, 130.9 | 55.4, 89.5, 61.1 |
| β = 111.70 | ||
| Resolution (Å) | 50.0–1.6 (1.7–1.6) | 25.30–1.63 (1.71–1.63) |
| R sym a (%) | 5.6(68.2) | 8.3(32.9) |
| Mean I/σI | 26.9(4.4) | 7.0 (2.2) |
| Completeness (%) | 99.5 (100.0) | 99.1 (99.4) |
| Redundancy | 13.6 | 2.2 |
| Anomalous completeness (%) | 99.5 (100.0) | 72.4(68.1) |
| Anomalous redundancy | 7.1 | 1.3 |
| Refinement | ||
| Resolution range (Å) | 20.0–1.7 | 20.00–1.63 |
| Number of reflections | 88570 | 68845 |
| R work b/R free b c (%) | 16.03/ 19.12 | 16.30/ 19.37 |
| Average B-factors | 22.52 | 10.53 |
| No of protein residues | 727 | 480 |
| No of waters | 598 | 681 |
| No of ligands | 8 | 11 |
| rms. deviation d | ||
| Bond lengths (Å) | 0.009 | 0.007 |
| Bond angles (°) | 1.164 | 1.098 |
Values in parentheses are for the highest resolution shell.
a
R sym = ∑|I obs_I avg|/∑I obs.
b
R work, free = ∑||F obs|_|F calc|| / ∑|F obs|.
c
R free values are calculated for a randomly selected 5% of the data that was excluded from the refinement.
d
Root mean square deviation from ideal/target geometries.