4OSG

Klebsiella pneumoniae complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxyl-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-16
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9789
Spacegroup name	P 1
Unit cell lengths	36.120, 74.210, 82.530
Unit cell angles	67.94, 77.70, 75.92

Refinement procedure

Resolution	39.270 - 2.700
Rwork	0.239
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.245
Data reduction software	HKL-2000
Data scaling software	d*TREK
Phasing software	PHASER (for MR)
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.270	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.049	0.331
Number of reflections	19813
<I/σ(I)>	13.4	2.1
Completeness [%]	94.4	95.1
Redundancy	1.67

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	277	100 mM cacodylate pH7.4, 125 mM sodium acetate, 25% (w/v) PEG 8000, 11 mM calcium chloride, 11 mM bentaine hydrochloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K