4JPG

2-((1H-benzo[d]imidazol-1-yl)methyl)-4H-pyrido[1,2-a]pyrimidin-4-ones as Novel PKM2 Activators

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	93
Detector technology	CCD
Collection date	2010-09-11
Detector	RAYONIX MX-300
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	80.971, 153.613, 93.479
Unit cell angles	90.00, 103.45, 90.00

Refinement procedure

Resolution	45.460 - 2.330
R-factor	0.1796
Rwork	0.177
R-free	0.21940
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.11.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.410
High resolution limit [Å]	2.330	2.330
Number of reflections	94445
<I/σ(I)>	17.7
Completeness [%]	100.0	100
Redundancy	3.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	286	Well: 0.1 M Bis-Tris, pH 6.0; 0.1 M Ammonium acetate; 30% (w/v) PEG-3350. Compound soaked in to apo crystals, VAPOR DIFFUSION, temperature 286K