1P9O

Crystal Structure of Phosphopantothenoylcysteine Synthetase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 8-BM
Synchrotron site	APS
Beamline	8-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2002-08-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9793
Spacegroup name	P 43 21 2
Unit cell lengths	73.160, 73.160, 281.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 * - 2.300
R-factor	0.229
Rwork	0.229
R-free	0.27100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SAD phased structure of phosphopantothenoylcysteine synthetase
RMSD bond length	0.010
RMSD bond angle	23.900 *
Data reduction software	DENZO
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.064 *	0.313 *
Total number of observations	199382 *
Number of reflections	34732
<I/σ(I)>	31.2	6.3
Completeness [%]	98.5	99.7
Redundancy	5.7	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	PEG MME 2000, Ammonium Sulphate, Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	reservoir	PEG2000 MME	24 (%)
3	1	reservoir	ammonium sulfate	120 (mM)
4	1	reservoir	Tris-HCl	100 (mM)	pH8.5