1IO9

THERMOPHILIC CYTOCHROME P450 (CYP119) FROM SULFOLOBUS SOLFATARICUS: HIGH RESOLUTION STRUCTURAL ORIGIN OF ITS THERMOSTABILITY AND FUNCTIONAL PROPERTIES

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44B2
Synchrotron site	SPring-8
Beamline	BL44B2
Temperature [K]	298
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	1.00
Spacegroup name	P 43 21 2
Unit cell lengths	87.587, 87.587, 223.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.050
R-factor	0.204 *
Rwork	0.227
R-free	0.28400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Native CYP119
RMSD bond length	0.009
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.065	0.280
Total number of observations	306552 *
Number of reflections	51738
<I/σ(I)>	7.5
Completeness [%]	93.3	63.2
Redundancy	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4 *	293 *	Park, S.Y., (2000) Acta Crystallogr., D56, 1173. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium thiocyanate	200 (mM)
2	1	reservoir	PEG4000	20 (%(w/v))
3	1	drop	protein	41 (mg/ml)