2ZBZ

Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R84A mutant) in complex with 1,25-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	2007-04-11
Detector	ADSC QUANTUM 210
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	53.152, 53.671, 138.881
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.740 - 1.900
R-factor	0.20017
Rwork	0.198
R-free	0.24196
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zby
RMSD bond length	0.007
RMSD bond angle	1.099
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	1.970
High resolution limit [Å]	1.900	1.900
Number of reflections	32117
<I/σ(I)>	26.6	6.8
Completeness [%]	100.0	99.9
Redundancy	7.2	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	283	26% PEG MME 2000, 0.1M BIS-TRIS, 0.2M sodium chloride, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 283K