1IHO

CRYSTAL APO-STRUCTURE OF PANTOTHENATE SYNTHETASE FROM E. COLI

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	1999-05-30
Detector	BRANDEIS - B4
Wavelength(s)	0.970,0.8850,0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	66.031, 78.075, 77.126
Unit cell angles	90.00, 103.71, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.211
Rwork	0.212
R-free	0.25360
Structure solution method	MAD
Starting model (for MR)	From experimental phases
RMSD bond length	0.008
RMSD bond angle	0.024
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	SHARP
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.103	0.600
Number of reflections	81357
<I/σ(I)>	15.9	2
Completeness [%]	97.8	87 *
Redundancy	7	3. *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	19 *	PEG 4000 (4-6%), Tris buffer pH 8 (50 mM), VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	8	19 *	PEG 4000 (4-6%), Tris buffer pH 8 (50 mM), VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-HCl	50 (mM)
2	1	reservoir	PEG4000	4-6 (%)