3NBW

X-ray structure of ketohexokinase in complex with a pyrazole compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-20
Detector	MAR CCD 165 mm
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	82.701, 85.630, 136.598
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.720 - 2.341
R-factor	0.2271
Rwork	0.225
R-free	0.27410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nbv
RMSD bond length	0.008
RMSD bond angle	1.176
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.860	2.420
High resolution limit [Å]	2.340	2.340
Rmerge	0.053
Number of reflections	39280
<I/σ(I)>	16.1	4.1
Completeness [%]	94.4	78.8
Redundancy	4.72	2.57

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