1I49

CRYSTAL STRUCTURE ANALYSIS OF ARFAPTIN

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1999-04-30
Detector	ADSC QUANTUM 4
Wavelength(s)	0.87
Spacegroup name	P 32 2 1
Unit cell lengths	146.334, 146.334, 82.732
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.800
Rwork	0.234
R-free	0.27500
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.930
High resolution limit [Å]	2.800	2.800
Rmerge	0.075	0.309
Number of reflections	25169
<I/σ(I)>	28.9
Completeness [%]	98.9
Redundancy	3.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	TRI-SODIUM CITRATE DIHYDRATE, ISOPROPANOL, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	TRI-SODIUM CITRATE DIHYDRATE, ISOPROPANOL, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	TRI-SODIUM CITRATE DIHYDRATE, ISOPROPANOL, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	TRI-SODIUM CITRATE DIHYDRATE, ISOPROPANOL, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	tri-sodium citrate dihydrate	0.1 (M)
3	1	reservoir	isopropanol	10 (%(v/v))
4	1	reservoir	sodium HEPES	50 (mM)