3NC2

X-ray structure of ketohexokinase with a quinazoline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Detector technology	CCD
Collection date	2007-08-09
Detector	MAR CCD 165 mm
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	83.479, 85.144, 137.216
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.831 - 2.500
R-factor	0.2361
Rwork	0.234
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nbv
RMSD bond length	0.008
RMSD bond angle	1.102
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.6.1_357))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.570	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.045
Number of reflections	34141
<I/σ(I)>	16.1	3.4
Redundancy	4.66	4.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	295	17% PEg 8k, 0.1M Na-Citrate, 0.2M Ammonium Sulfate, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K