Table 1. Diffraction data-collection and refinement statistics.
Both of the DnaK constructs include the hydrolysis-impairing T199A mutation.
| DnaK540::NR (Q state) | DnaK609-QQQ::NR† | |
|---|---|---|
| Data collection | ||
| Beamline | NE-CAT 24-ID-C | NE-CAT 24-ID-C |
| Wavelength (Å) | 0.9792 | 1.7712 |
| Bragg spacings (Å) | 47.51–2.15 (2.23–2.15) | 49.75–2.82 (2.92–2.82)|49.75–2.82/3.48 (2.97–2.82) |
| Space group | P6322 | P6422 |
| a, b, c (Å) | 145.14, 145.14, 122.21 | 121.52, 121.52, 457.88 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Za‡ | 1 | 2 |
| Solvent content (%) | 59.9 | 65.2 |
| Total reflections | 869726 (83098) | 1825816 (151035)|1398563 (62590) |
| Unique reflections | 41734 (4092) | 48737 (4394)|38530 (1927) |
| Multiplicity | 20.8 (20.3) | 37.5 (34.4)|36.3 (32.5) |
| Completeness (%) | 99.9 (99.4) | 97.0 (91.2)|92.6 (71.1) |
| Mean I/σ(I) | 15.3 (0.7) | 21.2 (0.2)|24.1 (1.0) |
| R merge | 0.187 (1.77) | 0.160 (9.59)|0.117 (5.32) |
| R meas | 0.192 (1.82) | 0.162 (9.73)|0.119 (5.41) |
| R p.i.m. | 0.042 (0.44) | 0.026 (1.63)|0.020 (0.93) |
| CC1/2 | 0.999 (0.37) | 0.999 (0.38)|0.999 (0.69) |
| CC* | 1.000 (0.74) | 1.000 (0.74) |
| Refinement | ||
| Resolution (Å) | 2.15 | 2.82/3.48§ |
| Reflections used for R work | 39718 (3832) | 36583 (1206) |
| Reflections used for R free | 1996 (192) | 1926 (63) |
| R work | 0.205 (0.319) | 0.255 (0.465) |
| R free | 0.245 (0.338) | 0.273 (0.510) |
| No. of non-H atoms | ||
| Total | 4228 | 9233 |
| Macromolecules | 4022 | 9140 |
| Ligands | 49 | 85 |
| Solvent | 157 | 8 |
| Protein residues | 532 | 1206 |
| R.m.s.d. ideality, bonds (Å) | 0.011 | 0.013 |
| R.m.s.d. ideality, angles (°) | 0.91 | 1.86 |
| Ramachandran favored (%) | 98.5 | 97.1 |
| Ramachandran allowed (%) | 1.5 | 2.9 |
| |Rama-Z| (whole structure) | 0.03 | 0.33 |
| Rotamer outliers (%) | 0.7 | 0.3 |
| Clashscore | 3.31 | 10.22 |
| Average B factor (Å2) | ||
| Overall | 61.7 | 71.5 |
| Macromolecules | 62.3 | 71.7 |
| Ligands | 47.6 | 57.1 |
| Solvent | 51.4 | 43.9 |
| PDB code | 7kzu | 7kzi |
†
Certain merging statistics for DnaK609-QQQ::NR are reported in two fields separated by |. The field before | reports the statistics from spherical truncation by AIMLESS and the field after | reports the statistics from ellipsoidal truncation by the STARANISO server. The ellipsoid is specified by |S max| = 2sinθ/λ = 1/2.82 Å along c* and 1/3.48 Å in the a*/b* plane.
‡
Molecules per asymmetric unit.
§
DnaK609-QQQ::NR was refined against anisotropically truncated data processed by the STARANISO server.