5ECX
Klebsiella pneumoniae DfrA1 complexed with NADPH and 6-ethyl-5-(3-(6-(pyridin-4-yl)benzo[d][1,3]dioxol-4-yl)but-1-yn-1-yl)pyrimidine-2,4-diamine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2014-01-14 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5417 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 76.070, 76.070, 113.929 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.035 - 1.950 |
R-factor | 0.2188 |
Rwork | 0.215 |
R-free | 0.26560 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.251 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.040 | |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 28273 | |
<I/σ(I)> | 10.8 | 1.9 |
Completeness [%] | 99.5 | 100 |
Redundancy | 5.6 | 5.45 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 20 mM imidazole, 300 mM calcium chloride and 15 % PEG 6,000 |