1G79

X-RAY STRUCTURE OF ESCHERICHIA COLI PYRIDOXINE 5'-PHOSPHATE OXIDASE COMPLEXED WITH PYRIDOXAL 5'-PHOSPHATE AT 2.0 A RESOLUTION

Experimental procedure

Experimental method	LAUE
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	98
Detector technology	IMAGE PLATE
Collection date	2000-03-24
Detector	RIGAKU RAXIS II
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	63.720, 63.720, 124.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.000 - 2.000
R-factor	0.2114
Rwork	0.208
R-free	0.22400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1dnl
RMSD bond length	0.012
RMSD bond angle	22.900 *
Data reduction software	bioteX
Data scaling software	bioteX
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.056	0.251
Total number of observations	71938 *
Number of reflections	20202	2659 *
<I/σ(I)>	12.3	3.3
Completeness [%]	98.1	97.7
Redundancy	3.5	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2 *	298	macroseeding *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	0.8-1.1 (M)
2	1	reservoir	MES-NaOH	0.1 (M)
3	1	reservoir	dioxane	5 (%)