2Z3U

Crystal Structure of Chromopyrrolic Acid Bound Cytochrome P450 StaP (CYP245A1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44B2
Synchrotron site	SPring-8
Beamline	BL44B2
Temperature [K]	90
Detector technology	CCD
Collection date	2006-12-15
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	44.627, 66.610, 136.813
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.960 - 2.400
Rwork	0.191
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z3t
RMSD bond length	0.007
RMSD bond angle	1.800
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	16573
<I/σ(I)>	22.46	6.06
Completeness [%]	99.2	97.7
Redundancy	6.1	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.8	293	2% PEG 4000, 50mM Bis-Tris pH 6.8, 100mM magnesium chloride, 10mM manganese chloride, 5mM chromopyrrolic acid, VAPOR DIFFUSION, temperature 293K