Table 3 Data collection and refinement statistics for HK853H260A and RR468D53A complexes.
From: Revisiting the pH-gated conformational switch on the activities of HisKA-family histidine kinases
HK853–RR468D53A pH 7 | HK853–R468D53A pH 5.3 | HK853H260A–RR468D53A pH 7.5 | HK853H260A–RR468D53A pH 5.3 | |
|---|---|---|---|---|
Data collection | ||||
Space group | I 2 | I 2 | I 2 | I 2 |
Cell dimensions | ||||
a, b, c (Å) | 68.37, 91.15, 176.15 | 68.53, 92.13, 175.93 | 68.54, 91.47, 175.37 | 68.55, 92.19, 175.02 |
α, β, γ (°) | 90, 93.6, 90 | 90, 93.47 90 | 90, 93.56, 90 | 90, 93.61, 90 |
Resolution (Å) | 87.9–2.00 (2.04–2.00) | 87.8–2.00 (2.04–2.00) | 87.51–2.0 (2.04–2.00) | 87.33–1.9 (1.93–1.90) |
Total no. of reflections | 409,524(26,968) | 272,904(17,175) | 407,319(25,528) | 256,875(27,358) |
Rmerge | 0.085 (1.156) | 0.053 (0.460) | 0.077 (0.771) | 0.061 (0.727) |
Rmeas | 0.097 (1.289) | 0.066 (0.557) | 0.089 (0.884) | 0.070 (0.815) |
I/σI | 10.4 (1.6) | 13.5 (2.9) | 11.2 (2.4) | 14.4 (2.4) |
CC1/2 | 0.998 (0.718) | 0.998 (0.855) | 0.997 (0.887) | 0.998 (0.822) |
Completeness (%) | 98.0 (97.1) | 99.5 (99.8) | 99.8 (99.9) | 98.8 (98.0) |
Redundancy | 5.7 (5.9) | 3.7 (3.8) | 5.6 (5.7) | 6.2 (6.2) |
Refinement | ||||
Rwork /Rfree | 0.211/0.255 | 0.192/0.228 | 0.182/0.229 | 0.177/0.2192 |
No. of atoms | 5976 | 5996 | 6125 | 6369 |
Protein | 5524 | 5530 | 5626 | 5719 |
Ligand/ion | 104 | 114 | 109 | 149 |
Water | 348 | 352 | 390 | 501 |
Average B-factors (Å2) | 51.3 | 42.9 | 49.9 | 47.1 |
Protein | 50.9 | 42.5 | 49.7 | 46.2 |
Ligand/ion | 56.1 | 43.5 | 52.5 | 61.1 |
Water | 56.8 | 49.0 | 52.2 | 52.6 |
R.m.s. deviations | ||||
Bond lengths (Å) | 0.012 | 0.007 | 0.020 | 0.019 |
Bond angles (°) | 1.59 | 1.12 | 1.97 | 1.92 |
PDB code | 6RH1 | 6RH2 | 6RH7 | 6RH8 |
