Table 2 Data collection and refinement statistics for HK–RRpHs structures.
From: Revisiting the pH-gated conformational switch on the activities of HisKA-family histidine kinases
HK853–RR468 pH 7.5 | HK853–RR468 pH 7 | HK853–RR468 pH 6.5 | HK853–RR468 pH 5.5 | |
|---|---|---|---|---|
Data collection | ||||
Space group | I 2 | I 2 | I 2 | I 2 |
Cell dimensions | ||||
a, b, c (Å) | 68.47, 92.71, 174.52 | 68.67, 93.57, 172.70 | 68.74, 93.61, 173.93 | 68.62, 92.93, 174.34 |
α, β, γ (°) | 90, 93.39, 90 | 90, 93.32, 90 | 90, 93.35, 90 | 90, 93.49, 90 |
Resolution (Å) | 87.11–2.2 (2.27–2.2) | 30.0–2.83 (2.92–2.83) | 28.9–2.35 (2.43–2.34) | 49.21–2.87 (2.97–2.87) |
Total no. of reflections | 208,498(17,468) | 71,591(9381) | 208,226(16,456) | 92,410(14,022) |
Rmerge | 0.055 (0.539) | 0.119 (0.451) | 0.063 (0.528) | 0.064 (0.280) |
Rmeas | 0.074 (0.729) | 0.152 (0.567) | 0.073 (0.648) | 0.079 (0.343) |
I/σI | 11.6 (2.1) | 6.0 (2.3) | 13.7 (2.6) | 14.1 (5.2) |
CC1/2 | 0.999 (0.837) | 0.986 (0.709) | 0.999 (0.839) | 0.998 (0.943) |
Completeness (%) | 99.8 (99.8) | 95.0 (86.1) | 99.2 (96.7) | 97.6 (98.5) |
Redundancy | 3.8 (3.9) | 2.9 (2.9) | 4.6 (3.8) | 3.8 (3.9) |
Refinement | ||||
Rwork /Rfree | 0.186/0.227 | 0.243/0.309 | 0.215/0.265 | 0.240/0.287 |
No. of atoms | 5997 | 5801 | 5886 | 5832 |
Protein | 5546 | 5495 | 5534 | 5535 |
Ligand/ion | 142 | 134 | 135 | 124 |
Water | 309 | 172 | 217 | 173 |
Average B-factors (Å2) | 59.2 | 67.9 | 66.1 | 65.5 |
Protein | 59.2 | 68.5 | 66.4 | 66.1 |
Ligand/ion | 66.8 | 71.2 | 68.5 | 65.1 |
Water | 55.0 | 44.2 | 58.6 | 44.6 |
R.m.s. deviations | ||||
Bond lengths (Å) | 0.02 | 0.012 | 0.008 | 0.012 |
Bond angles (°) | 1.97 | 1.61 | 1.23 | 1.12 |
PDB code | 6RGY | 6RFV | 6RGZ | 6RH0 |
