Table 1 Data collection and refinement statistics. Statistics for the highest-resolution shell are shown in parentheses
From: A role for the ATP-dependent DNA ligase lig E of Neisseria gonorrhoeae in biofilm formation
| Â | Ngo-Lig E (8U6X) |
|---|---|
Wavelength | 0.9537 |
Resolution range | 43.67 − 2.44 (2.527 − 2.44) |
Space group | P 21 21 2 |
Unit cell | 39.398 167.68 51.159 90 90 90 |
Total reflections | 115,570 (11,213) |
Unique reflections | 13,286 (1269) |
Multiplicity | 8.7 (8.8) |
Completeness (%) | 99.86 (99.61) |
Mean I/sigma(I) | 11.88 (1.64) |
Wilson B-factor | 53.04 |
R-merge | 0.1076 (1.08) |
R-meas | 0.1144 (1.146) |
R-pim | 0.03774 (0.3757) |
CC1/2 | 0.997 (0.694) |
CC* | 0.999 (0.905) |
Reflections used in refinement | 13,273 (1266) |
Reflections used for R-free | 1329 (127) |
R-work | 0.2301 (0.3423) |
R-free | 0.2809 (0.3688) |
CC(work) | 0.937 (0.764) |
CC(free) | 0.891 (0.577) |
Number of non-hydrogen atoms | 2295 |
macromolecules | 2222 |
ligands | 43 |
solvent | 42 |
Protein residues | 247 |
RMS(bonds) | 0.003 |
RMS(angles) | 0.51 |
Ramachandran favored (%) | 95.92 |
Ramachandran allowed (%) | 4.08 |
Ramachandran outliers (%) | 0.00 |
Rotamer outliers (%) | 2.96 |
Clashscore | 3.21 |
Average B-factor | 61.64 |
macromolecules | 58.78 |
ligands | 66.12 |
solvent | 44.75 |