Table 2. Data-collection and refinement statistics for the model of CcScsC (PDB entry 7rgv).
Values in parentheses are for the highest resolution shell.
| Wavelength (Å) | 0.9536 |
| Resolution range (Å) | 37.0–2.63 (2.74–2.63) |
| Space group | P63 |
| a, b, c (Å) | 114.0, 114.0, 48.7 |
| α, β, γ (°) | 90, 90, 120 |
| Molecules per asymmetric unit | 1 |
| Total reflections | 130647 (12884) |
| Unique reflections | 10854 (1045) |
| Multiplicity | 12.0 (12.3) |
| Completeness (%) | 98.75 (94.76) |
| Mean I/σ(I) | 22.51 (1.85) |
| Wilson B factor (Å2) | 90 |
| R merge | 0.052 (1.46) |
| R meas | 0.054 (1.52) |
| R p.i.m. | 0.016 (0.431) |
| CC1/2 | 1 (0.961) |
| CC*† | 1 (0.99) |
| Reflections used in refinement | 10767 (1030) |
| Reflections used for R free | 1083 (99) |
| R work | 0.223 (0.404) |
| R free | 0.251 (0.430) |
| CCwork | 0.975 (0.841) |
| CCfree | 0.941 (0.756) |
| No. of non-H atoms | |
| Total | 1676 |
| Protein | 1673 |
| Water | 3 |
| Protein residues | 222 |
| R.m.s.d., bond lengths (Å) | 0.002 |
| R.m.s.d., angles (°) | 0.45 |
| Ramachandran favoured (%) | 96.8 |
| Ramachandran allowed (%) | 3.2 |
| Ramachandran outliers (%) | 0.00 |
| Rotamer outliers (%) | 1.2 |
| Clashscore | 2.4 |
| Average B factor (Å2) | |
| Overall | 122 |
| Protein | 122 |
| Water | 116 |
| No. of TLS groups | 2 |
†
CC* = [2CC1/2/(1 + CC1/2)]1/2 (Karplus & Diederichs, 2012 ▸).