Table 2 Data collection and refinement statistics part 1
From: The molecular basis of phosphite and hypophosphite recognition by ABC-transporters
Te_PtxB/phosphite (PDB: 5JVB) | Te_PtxB/MPn (PDB:5LQ1) | Pm_PhnD/phosphite (PDB:5LQ5) | Pm_PhnD /MPn (PDB:5LQ8) | Ps_PtxB apo (PDB: 5O2K) | |
|---|---|---|---|---|---|
Data collection | |||||
Wavelength (Å) | 0.96861 | 0.97629 | 0.97951 | 0.97951 | 0.97951 |
Beamline | i24 | i03 | i24 | i24 | i04 |
Resolution (Å) | 47.96–1.95 (2.00–1.95) | 65.05–1.41 (1.43–1.41) | 44.27–1.46 (1.49–1.46) | 44.0–1.52 (1.55–1.52) | 79.75–2.1 (2.14–2.1) |
Space group | P21 | P1 | P21 | P21 | P21 |
Unit cell (a, b, c, α, β, γ) | 54.34, 69.31, 66.53, 90, 93.07, 90 | 39.48, 53.70, 66.39, 84.82, 93.07, 69.74 | 46.18, 57.41, 54.57, 90, 107.1, 90 | 45.86, 57.08, 54.17, 90, 106.56, 90 | 87.947, 136.640, 90.844, 90, 115.022, 90 |
Total reflectionsa | 125,055 (9783) | 302,564 (10,007) | 162,732 (4664) | 88,958 (3373) | 762,654 (37,446) |
Unique reflectionsa | 35,004 (2628) | 91,920 (3601) | 46,137 (1859) | 40,089 (1854) | 113,030 (5565) |
Multiplicitya | 3.6 (3.7) | 3.3 (2.8) | 3.5 (2.5) | 2.2 (1.8) | 6.7 (6.7) |
Completeness (%)a | 97.2 (98.9) | 95.2 (75.4) | 97.3 (78.4) | 97 (90.4) | 99.9 (98.7) |
Mean I/σ (I)a | 7.3 (1.3) | 9.1 (1.1) | 15.8 (1.1) | 16.2 (1.2) | 6.3 (1.2) |
CChalf a | 0.994 (0.554) | 0.999 (0.48) | 0.999 (0.569) | 0.997 (0.679) | 0.992 (0.535) |
R merge a,b | 0.081 (0.825) | 0.044 (0.813) | 0.035 (0.934) | 0.021 (0.434) | 0.174 (1.408) |
R pim a,c | 0.074 (0.725) | 0.032 (0.664) | 0.021 (0.670) | 0.021 (0.431) | 0.078 (0.625) |
Refinement | |||||
R factor/R free | 0.215/0.267 | 0.180/0.230 | 0.146/0.180 | 0.158/0.207 | 0.236/0.283 |
RMSD bonds | 0.0106 | 0.0125 | 0.0127 | 0.0135 | 0.0121 |
RMSD angles | 1.48 | 1.51 | 1.47 | 1.52 | 1.53 |
No. of non-H atoms | |||||
Protein | 3925 | 4016 | 2225 | 2192 | 12,071 |
Ligands | 8 | 18 | 4 | 10 | 0 |
Water | 41 | 213 | 129 | 91 | 300 |
Protein residues | 504 (2 chains) | 514 (2 chains) | 273 (1 chain) | 271 (1 chain) | 1562 (6 chains) |
Average B-factors | |||||
Main chain/side chain | 40.5/45.8 | 19.1/28.6 | 25.6/38.0 | 29.7/40.2 | 34.9/38.6 |
Ligands/solvent | 26.9/36.6 | 20.8/26.8 | 16.4/33.8 | 25.2/34.2 | - /26.7 |
Ramachandran favoured/allowed (%) | 97.42/100 | 97.07/100 | 98.81/100 | 97.78/100 | 90.56/100 |
Molprobity score | 1.17 (100th percentile N = 13,349, 1.95 ± 0.25 Å) | 1.01 (99th percentile N = 3343, 1.41 ± 0.25 Å) | 1.08 (99th percentile N = 4372, 1.46 ± 0.25 Å) | 1.05 (99th percentile N = 4870, 1.52 ± 0.25 Å) | 1.47 (98th percentile N = 11,758, 2.1 ± 0.25 Å) |
