1LGF

Crystal structure of OxyB, a Cytochrome P450 Implicated in an Oxidative Phenol Coupling Reaction During Vancomycin Biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93
Spacegroup name	C 1 2 1
Unit cell lengths	99.700, 60.100, 90.300
Unit cell angles	90.00, 122.90, 90.00

Refinement procedure

Resolution	19.400 * - 2.200
R-factor	0.193
Rwork	0.193
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lfk
RMSD bond length	0.009
RMSD bond angle	21.400 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.400 *	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.086 *	0.341 *
Total number of observations	79540 *
Number of reflections	22845
<I/σ(I)>	11.6	4
Completeness [%]	99.6	99.4
Redundancy	3.6	3.56

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	20 *	Ammonium Sulphate, K-Hepes, DTE, pottasium chloride, SP1066, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	drop		20 (mM)
3	1	drop	dithiothreitol	5 (mM)
4	1	drop	K-Hepes	20 (mM)	pH7.5
5	1	reservoir	ammonium sulfate	1 (M)
6	1	reservoir		10 (mM)
7	1	reservoir	dithiothreitol	5 (mM)
8	1	reservoir	K-Hepes	100 (mM)	pH7.5