1JIN

P450eryF/ketoconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	170
Detector technology	IMAGE PLATE
Collection date	2001-01-01
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	54.228, 79.738, 99.364
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 * - 2.100 *
R-factor	0.194 *
Rwork	0.184
R-free	0.24000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	P450eryF without substrate
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000 *
High resolution limit [Å]	2.100 *
Rmerge	0.058 *
Total number of observations	133137 *
Number of reflections	24065 *
Completeness [%]	99.2 *	93.1 *

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)