5ECC

Klebsiella pneumoniae DfrA1 complexed with NADPH and 6-ethyl-5-(3-(2-methoxy-5-(pyridin-4-yl)phenyl)prop-1-yn-1-yl)pyrimidine-2,4-diamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.10
Spacegroup name	P 31 2 1
Unit cell lengths	76.199, 76.199, 113.784
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.540 - 1.870
R-factor	0.1747
Rwork	0.173
R-free	0.20880
RMSD bond length	0.008
RMSD bond angle	1.198
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.540
High resolution limit [Å]	1.870	1.870
Number of reflections	29029
<I/σ(I)>	31.8	0.8
Completeness [%]	90.1	50
Redundancy	5.1	1.8

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 6000