3RO4

X-ray Structure of Ketohexokinase in complex with an indazole compound derivative

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	200
Detector technology	CCD
Collection date	2009-06-12
Detector	MAR CCD 165 mm
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	83.610, 86.034, 139.792
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.194 - 2.600
R-factor	0.2608
Rwork	0.258
R-free	0.29700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nbv
RMSD bond length	0.008
RMSD bond angle	1.174
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.500	3.880	2.690
High resolution limit [Å]	2.600	3.530	2.600
Rmerge	0.088	0.102	0.408
Number of reflections	30121
<I/σ(I)>	9.1	10.7	2.6
Completeness [%]		95.2	97.8
Redundancy	4.97

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