3CV9

Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R73A/R84A mutant) in complex with 1alpha,25-dihydroxyvitamin D3

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	2007-06-28
Detector	ADSC QUANTUM 210
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	53.315, 53.659, 140.605
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.700
R-factor	0.20177
Rwork	0.199
R-free	0.25347
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zbz
RMSD bond length	0.014
RMSD bond angle	1.554
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	45139
<I/σ(I)>	28.8	5.1
Completeness [%]	98.5	87.1
Redundancy	7.1	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	283	26% PEGMME 2000, 0.1M Bis-tris, 0.2M sodium chlorife, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 283K