1UED

Crystal Structure of OxyC a Cytochrome P450 Implicated in an Oxidative C-C 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	P 1 21 1
Unit cell lengths	41.063, 99.270, 105.081
Unit cell angles	90.00, 96.11, 90.00

Refinement procedure

Resolution	28.800 * - 1.900
R-factor	0.196
Rwork	0.196
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lfk
RMSD bond length	0.014
RMSD bond angle	21.400 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.800	2.020
High resolution limit [Å]	1.900	1.900
Rmerge	0.090 *	0.318 *
Total number of observations	234465 *
Number of reflections	65815
Completeness [%]	99.7	99.9
Redundancy	3.56

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7 *	20 *	PEG 500MME, di-ammonium tartrate, DTE, K-Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	drop		20 (mM)
3	1	drop	dithioerythritol	5 (mM)
4	1	drop	potassium HEPES	20 (mM)	pH7.0
5	1	reservoir	di-ammonium tartrate	0.1 (M)
6	1	reservoir	dithioerythritol	5 (mM)
7	1	reservoir	potassium HEPES	100 (mM)	pH7.5
8	1	reservoir	PEG550 MME	12 (%)