Table 1.
Crystallographic Statistics
| Data collection | apo-CjGlyRS | CjGlyRS + ATP | CjGlyRS + ATP + Glycine |
|---|---|---|---|
| Space group | H3 | H3 | H3 |
| Unit Cell (Å, °) | a = b = 112.7, c = 158.3 | a = b = 114.6, c = 157.7 | a = b = 112.7, c = 157.8 |
| MW Da (residue) | 33,058 (287)a | 33,058 (287)a | 33,058 (287)a |
| Mol (AU) | 2 | 2 | 2 |
| Wavelength(Å) | 0.9793 | 0.9792 | 0.9793 |
| Resolution(Å) | 39.0–2.2 | 42.0–2.55 | 42.0–2.45 |
| Number of unique reflections | 37970b | 24077b | 27496b |
| Redundancy | 3.7 (3.3)c | 3.0 (2.9)d | 3.3 (3.2)e |
| Completeness (%) | 99.7 (99.8)c | 95.9 (98.3)d | 99.8 (99.9)e |
| Rmerge (%) | 6.7 (67.5)c | 9.1 (58.1)d | 9.1 (62.7)e |
| I/σ(I) | 27.8 (1.8)c | 23.3 (1.4)d | 15.4 (1.2)e |
| Molecular replacement | |||
| wRfac (%) | 39.1 | 36.6 | 34.5 |
| Scor | 0.71 | 0.69 | 0.72 |
| Refinement | |||
| Resolution | 39.0–2.2 | 42.0–2.55 | 42.0–2.45 |
| Reflections (work/test) | 34,849/1,731 | 23,924/1,203 | 25,633/1,283 |
| Rcrystal/Rfree (%) | 16.9/21.4 | 17.4/25.5 | 17.3/23.3 |
| Rms deviation from ideal geometry | |||
| Bond length (Å)/angle (°) | 0.008/1.030 | 0.007/1.069 | 0.008/1.155 |
| No. of atoms (Protein/HETATM) | 4,562/221 | 4,579/190 | 4,575/212 |
| Mean B-value (Å2) (mainchain/sidechain) | 63.7/70.1 | 93.6/101.0 | 54.9/61.0 |
| Ramachandran plot statistic (%) | |||
| Residues in most favored regions, | 91.7 | 89.7 | 90.7 |
| In additional allowed regions | 8.3 | 10.1 | 9.3 |
| In generously allowed regions, | 0 | 0.2 | 0 |
| In disallowed region | 0 | 0 | 0 |
| PDB entry | 3RF1 | 3UFG | 3RGL |
a
Not including cloning artifact
b
Including Bijvoet pairs
c
Last resolution bin, 2.20–2.24 Å
d
Last resolution bin, 2.55–2.59 Å
e
Last resolution bin, 2.45–2.50 Å