Table 1.
Data collection and refinement statistics for Leptospiral surface adhesin of 45 kDa (Lsa45)a
| Data Collection | |
|---|---|
| Beamline | LNLS – MX2 |
| Wavelength | 1.5499 Å |
| Resolution range (Å) | 41.17–1.62 |
| Space group | P212121 |
| Unit cell (a b c, Å) | 44.14, 74.86, 113.47 |
| Total reflections | 1530015 (46424) |
| Unique reflections | 48518 (4655) |
| Multiplicity | 31.5 (20.9) |
| Completeness (%) | 99.66 (96.95) |
| Mean I/sigma(I) | 21.9 (2.1) |
| Wilson B-factor | 17.11 |
| bRpim | 0.017 (0.619) |
| CC1/2 | 0.999 (0.524) |
| Structure Refinement Statistics | |
| Rwork/cRfree | 0.1978/ 0.2227 |
| Protein atoms | 2754 |
| Ligand/ions | 30 |
| solvent | 214 |
| Protein residues | 342 |
| RMS (bonds) (Å) | 0.010 |
| RMS (angles) | 1.35° |
| Ramachandran favored (%) | 98.53 |
| Ramachandran allowed (%) | 1.18 |
| Ramachandran outliers (%) | 0.29 |
| Rotamer outliers (%) | 0.33 |
| Clashscore | 3.04 |
| Average B-factor (Å2) | 23.0 |
| Number of TLS groups | 1 |
| PDB ID | 8DC1 |
a
Statistics for the highest-resolution shell are shown in parentheses.
b
Rpim= Σh [1 / (/n − 1)]1/2 h Σi| < Ih > − Ih,i| / Σh Σi Ih,I, where h enumerates the unique reflections, i represents their symmetry-equivalent contributors, and nh denotes multiplicity.
c
Rfree calculated with randomly selected reflections (5%).