2ZBY

Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (R84A mutant)

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	2007-05-19
Detector	ADSC QUANTUM 210
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	53.437, 53.586, 141.339
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.830 - 1.600
R-factor	0.19741
Rwork	0.196
R-free	0.22154
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zbx
RMSD bond length	0.009
RMSD bond angle	1.220
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	1.660
High resolution limit [Å]	1.600	1.600
Number of reflections	54213
<I/σ(I)>	26.5	5
Completeness [%]	99.4	96.5
Redundancy	7.9	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.6	277	20% PEG 8000, 0.1M bis-Tris-propane, 0.2M sodium chloride, 50mM lithium nitrate, pH 6.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K