1J70

CRYSTAL STRUCTURE OF YEAST ATP SULFURYLASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	100
Detector technology	CCD
Collection date	2000-07-02
Detector	ADSC QUANTUM 4
Wavelength(s)	1.0000
Spacegroup name	P 3 2 1
Unit cell lengths	230.850, 230.850, 69.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.840 - 2.500 *
R-factor	0.21
Rwork	0.210
R-free	0.26500 *
Structure solution method	MAD
RMSD bond length	0.007 *
RMSD bond angle	15.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (0.9)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.500 *	2.300
Rmerge	0.069 *	0.196 *
Total number of observations	224134 *
Number of reflections	73134 *
<I/σ(I)>	13.2
Completeness [%]	98.7 *	99.2 *
Redundancy	4	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	298	4% PEG 6000, 1.8 M LiCl, 50 mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7 *	298	4% PEG 6000, 1.8 M LiCl, 50 mM HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	4 (%)
2	1	reservoir		1.8 (M)
3	1	reservoir	HEPES	50 (mM)	pH7.0
4	1	reservoir	glycerol	20 (%)
5	1	drop	protein	30-40 (mg/ml)