3A1L

Crystal Structure of 11,11'-Dichlorochromopyrrolic 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]	100
Detector technology	CCD
Collection date	2007-04-13
Detector	ADSC QUANTUM 210
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	45.374, 68.224, 139.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.760 - 2.500
Rwork	0.217
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z3u
RMSD bond length	0.009
RMSD bond angle	1.900
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	14021
<I/σ(I)>	32.8	11.91
Completeness [%]	89.8	92.6
Redundancy	8.9	8.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.8	293	8% PEG 4000, 50mM Bis-Tris pH 6.8, 50mM MgCl2, 40mM MnCl2, 2mM dichlorochromopyrrolic acid, VAPOR DIFFUSION, temperature 293K