3GUZ

Structural and substrate-binding studies of pantothenate synthenate (PS)provide insights into homotropic inhibition by pantoate in PS's

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-02-10
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	61.890, 77.500, 78.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.560 - 1.670
R-factor	0.19143
Rwork	0.188
R-free	0.24575
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.029
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.780	1.760
High resolution limit [Å]	1.670	1.670
Rmerge	0.051	0.464
Number of reflections	43231
<I/σ(I)>	12.8	2
Completeness [%]	96.2	87.5
Redundancy	2.5	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	10% PEG 4000, 100mM NaCl, 100mM acetate buffer, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K