1G76

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	2000-03-29
Detector	RIGAKU RAXIS II
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	63.280, 63.280, 124.780
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.000 - 2.200
R-factor	0.21719
Rwork	0.215
R-free	0.26100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1dnl
RMSD bond length	0.011
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	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.055	0.232
Total number of observations	43602 *
Number of reflections	14882	1772 *
<I/σ(I)>	12.1	2.2
Completeness [%]	95.9	94.1
Redundancy	2.9	2.6

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 (%)