3FHX

Crystal structure of D235A mutant of human pyridoxal kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-04-11
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54178
Spacegroup name	I 2 2 2
Unit cell lengths	91.224, 115.422, 168.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.930 - 2.500
R-factor	0.214
Rwork	0.212
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yxu
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.690	32.690	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.083	0.035	0.298
Total number of observations		13989	13462
Number of reflections	31128
<I/σ(I)>		26.3	4.2
Completeness [%]	99.7	98.8	99.6
Redundancy	3.99	4.05	3.79

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	Protein solution: 20 mM Sodium BES buffer pH 7.2, 100 mM NaCl, 5 mM BME, 2.5 mM MgATP, 1 mM PLP. Precipitant: 100 mM Tris-HCl pH 8.0, 57% MPD, 5 mM MgSO4, VAPOR DIFFUSION, HANGING DROP, temperature 298K