4XE3

OleP, the cytochrome P450 epoxidase from Streptomyces antibioticus involved in Oleandomycin biosynthesis: functional analysis and crystallographic structure in complex with clotrimazole.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-05-26
Detector	PSI PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	115.937, 117.379, 174.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.760 - 2.650
R-factor	0.2095
Rwork	0.207
R-free	0.25960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2y46
RMSD bond length	0.011
RMSD bond angle	1.772
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP (3.15)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.810
High resolution limit [Å]	2.650	7.850	2.650
Rmerge	0.094	0.024	0.860
Rmeas	0.102	0.025	0.941
Total number of observations	238711
Number of reflections	34700	1445	5297
<I/σ(I)>	17.32	63.26	2.1
Completeness [%]	99.1	98.8	95.4
Redundancy	6.88

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1.6 M Ammonium Sulphate, 0.1 M HEPES Sodium Salt pH 7.5, 2% (w/v) PEG 1000