1JIP

P450eryF(A245S)/ketoconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	298
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	54.230, 80.490, 99.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.000 * - 2.000
R-factor	0.19 *
Rwork	0.210
R-free	0.23000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	P450eryF without substrate
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000 *
High resolution limit [Å]	2.000
Rmerge	0.070 *
Total number of observations	118088 *
Number of reflections	29043 *
Completeness [%]	97.6 *	91.8 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	peg 4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	22 (%(w/v))
2	1	reservoir	sodium acetate	0.2 (M)
3	1	reservoir	Tris-HCl	0.1 (M)	pH8.5
4	1	drop	ketoconazole	0.400 (mM)