Table 1. Data Collection and Refinement Statistics.
| coproheme/monovinyl, monopropionate deuteroheme-LmChdC (6FXQ) | coproheme-LmChdC (6FXJ) | |
|---|---|---|
| Data Collection | ||
| wavelength (nm) | 0.9537 | 1.0000 |
| resolution range (Å) | 47.08–1.69 (1.75–1.69)a | 46.9–1.79 (1.85–1.79)a |
| space group | P1211 | P1211 |
| unit cell length a, b, c (Å) | 77.69, 129.4, 77.92 | 77.87, 129.11, 77.92 |
| unit cell angle α, β, γ (deg) | 90, 105.52, 90 | 90, 105.9, 90 |
| total reflections | 471367 (46069) | 475594 (47555) |
| unique reflections | 162948 (16108) | 134739 (13306) |
| multiplicity | 2.9 (2.9) | 3.5 (3.6) |
| completeness (%) | 0.98 (0.98) | 0.97 (0.96) |
| mean I/sigma (I) | 2.93 (0.39) | 6.98 (1.06) |
| Wilson B-factor (Å2) | 26.8 | 21.9 |
| refinement | old (5LOQ) | new (6FXQ) | |
|---|---|---|---|
| R-merge (%) | 18.9 (174.8) | 18.9 (174.8) | 13.4 (114.7) |
| R-meas (%) | 23.1 (214.1) | 23.1 (214.1) | 15.9 (135.1) |
| R-pim (%) | 13.1 (122.3) | 13.1 (122.3) | 8.3 (70.8) |
| CC1/2 | 0.96 (0.174) | 0.96 (0.173) | 0.99 (0.647) |
| CC* | 0.99 (0.545) | 0.99 (0.543) | 0.99 (0.886) |
| reflections used in refinement | 161813 (15055) | 161810 (15055) | 134661 (13294) |
| reflections used for R-free | 1976 (185) | 1976 (185) | 2005 (196) |
| R-work (%) | 18.4 (40.7) | 17.8 (39.4) | 16.8 (34.0) |
| R-free (%) | 21.5 (41.9) | 21.4 (39.4) | 21.9 (37.5) |
| CC(work) | 0.957 (0.511) | 0.960 (0.513) | 0.974 (0.842) |
| CC(free) | 0.962 (0.643) | 0.961 (0.637) | 0.962 (0.733) |
| number of non-hydrogen atoms | 10796 | 11024 | 11539 |
| no. of atoms macromolecules | 9801 | 9801 | 10060 |
| no. of atoms ligands | 282 | 512 | 293 |
| no. of atoms solvent | 713 | 711 | 1186 |
| protein residues | 1203 | 1203 | 1213 |
| RMS (bonds) (Å) | 0.011 | 0.014 | 0.011 |
| RMS (angles) (deg) | 1.12 | 1.2 | 1.04 |
| Ramachandran favored (%) | 99 | 98.6 | 98.7 |
| Ramachandran allowed (%) | 1.3 | 1.4 | 1.3 |
| Ramachandran outliers (%) | 0.084 | 0 | 0 |
| rotamer outliers (%) | 2.4 | 2.2 | 0.37 |
| clashscore | 1.68 | 1.86 | 2.72 |
| average B-factor (Å2) | 38.5 | 39.3 | 33.2 |
| macromolecules (Å2) | 37.5 | 38.3 | 31.9 |
| ligands (Å2) | 68.4 | 54.7 | 46.9 |
| solvent (Å2) | 41.5 | 42.1 | 41.2 |
| number of TLS groups | 50 | 50 | 1 |
a
Values in parentheses are for the highest-resolution shell.