2AQ6

X-ray crystal structure of mycobacterium tuberculosis pyridoxine 5'-phosphate oxidase complexed with pyridoxal 5'-phosphate at 1.7 a resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-07-31
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1158
Spacegroup name	P 1 21 1
Unit cell lengths	46.870, 55.350, 54.520
Unit cell angles	90.00, 107.77, 90.00

Refinement procedure

Resolution	37.870 - 1.700
R-factor	0.191
Rwork	0.191
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.300
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.870	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	28603
Completeness [%]	97.5	90.1
Redundancy	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	12% PEG 8000, 8% ethylene glycol, 30 mM KF, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K