1Q5E

Substrate-free Cytochrome P450epoK

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-09-27
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 43 2 2
Unit cell lengths	61.520, 61.520, 256.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.650
R-factor	0.24046
Rwork	0.234
R-free	0.29900 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Imidazole bound cytochrome P450epoK
RMSD bond length	0.016
RMSD bond angle	1.560 *
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.680
High resolution limit [Å]	2.650	2.650
Rmerge	0.077	0.396
Total number of observations	72065 *
Number of reflections	14049 *
<I/σ(I)>		2.7
Completeness [%]	91.7	94.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.5 *	23 *	PEG 5000 MME, lithium sulfate, MES, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 23K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG5000 MME	18 (%)
2	1	reservoir		0.1 (M)
3	1	reservoir	MES	0.1 (M)	pH6.5
4	1	drop	protein	20 (mg/ml)