Table 1 Data processing and structure refinement statistics for apo-DntR and H169T-DntR.
apo -wtDntR | H169T-DntR | |
|---|---|---|
Data collection | ||
Beamline | ESRF ID29 | ESRF ID23-1 |
Wavelength (Å) | 0.976 | 1.00 |
Space group | P6522 | P6522 |
Unit cell dimensions (Å) | a = b = 107.13, | a = b = 107.47, |
c = 294.84 | c = 297.77 | |
Resolution range (Å) | 47.14–2.64 | 47.26–3.30 |
(2.79–2.64) | (3.48–3.30) | |
Rsym (%) | 10.2 (100.5) | 17.9 (95.1) |
aRp.i.m (%) | 3.8 (38.3) | 7.6 (39.8) |
bCC1/2 | 0.998 (0.772) | 0.991 (0.684) |
Completeness (%) | 99.7 (98.1) | 99.7 (100.0) |
Multiplicity | 7.9 (8.2) | 5.5 (5.6) |
<I/σ(I)> | 13.5 (2.1) | 10.9 (2.6) |
Refined model composition | ||
Monomers/a. u. | 2 | 2 |
Protein residues | ||
Molecule A | M1-K29, T31-L52 | S89–R302 |
E61-H303 | ||
Molecule B | D5-L52, E61-E300 | R87–E300 |
Water molecules | 81 | |
Thiocyanate ions | 2 | |
Glycerol | 9 | |
Wilson B-value (Å2) | 77.5 | 88.8 |
Mean B-Value (Å2) | 93.78 | 79.03 |
Model quality indicators | ||
Rwork/Rfree (%) | 19.94/22.72 | 18.82/24.03 |
Rmsd bond lengths (Å) | 0.004 | 0.004 |
Rmsd bond angles (°) | 0.969 | 0.863 |
Estimated coordinate error (Å) | 0.24 | 0.36 |
cMolprobity clash/overall scores | 14.84/2.66 | 8.31/1.98 |
Ramachandran analysis | ||
% Favoured | 95.4 | 97.2 |
% Allowed | 4.1 | 2.8 |
% Disallowed | 0.5 | 0.0 |
% rotamer outlier | 7.4 | 3.2 |
wwPDB ID code | 5AE5 | 5AE4 |
