TABLE 1.
Crystallographic statistics
| Crystallographic parameter | scScs7p | scScs7p mercury derivative | ΔN95 scScs7p |
|---|---|---|---|
| Space group | I213 | I213 | I213 |
| No. in asymmetric unit | 2 | 2 | 2 |
| Unit cell length (Å) | |||
| a | 202.99 | 203.20 | 202.76 |
| b | 202.99 | 203.20 | 202.76 |
| c | 202.99 | 203.20 | 202.76 |
| α = β = γ (°) | 90.00 | 90.00 | 90.00 |
| Wavelength (Å) | 1.74 | 1.74 | 1.25 |
| Resolution (Å) | 50-3.80 | 50-6.0 | 50-2.6 |
| Highest resolution shell (Å) | 3.94-3.80 | 6.1-6.0 | 2.65-2.60 |
| Rmergea | 12.2 (159.2)b | 11.7 (56.9) | 7.1 (164.6) |
| Rmeas | 13.8 (182.4) | 7.8 (193.3) | |
| Rpim | 6.5 (87.4) | 3.3 (99.4) | |
| CC*c | 1.00 (0.68) | 1.00 (0.52) | |
| Total observations | 60,376 | 29,274 | 227,550 |
| Total unique | 13,804 | 3594 | 42,246 |
| I/σ(I) | 8.5 (1.1) | 13.5 (4.0) | 12.1 (0.8) |
| Completeness (%) | 99.5 (99.7) | 100 (100) | 99.2 (87.9) |
| Redundancy | 4.4 (4.3) | 8.1 (8.5) | 5.4 (3.4) |
| No. of reflections in refinement | 13,852 | 42,170 | |
| No. of reflections in Rfree set | 699 | 2133 | |
| No. of atoms in refinement | 4470 | 4859 | |
| R | 24.6 (35.4) | 19.7 (34.1) | |
| Rfree | 27.1 (37.7) | 23.9 (37.6) | |
| Average B-factor, protein (Å2) | 65.8 | 83.6 | |
| Average B-factor, ligand (Å2) | 59.3 | 106.2 | |
| Mean positional error (Å) | 0.58 | 0.40 | |
| r.m.s.d.d bond length (Å) | 0.003 | 0.007 | |
| r.m.s.d. bond angle (°) | 0.723 | 1.102 | |
| Ramachandran plot | |||
| Allowed (%) | 94.0 | 94.7 | |
| Generous (%) | 6.0 | 4.9 | |
| Disallowed (%) | 0.0 | 0.4 | |