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