2ZBX

Crystal structure of vitamin D hydroxylase cytochrome P450 105A1 (wild type) with imidazole bound

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	2006-09-23
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	52.575, 53.754, 140.948
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.620 - 1.500
R-factor	0.19578
Rwork	0.194
R-free	0.22327
Structure solution method	MAD and MOLECULAR REPLACEMENT
Starting model (for MR)	Starting model was obtained by MAD phasing using iron atom as a anomalous scatterer
RMSD bond length	0.009
RMSD bond angle	1.254
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHARP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	62925
<I/σ(I)>	32.3	7.4
Completeness [%]	97.1	91.1
Redundancy	9	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	283	24% PEG 8000, 0.1M imidazole, 0.2M sodium chloride, 0.2M sodium formate, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 283K
1	VAPOR DIFFUSION, SITTING DROP	6.2	283	24% PEG 8000, 0.1M imidazole, 0.2M sodium chloride, 0.2M sodium formate, pH 6.2, VAPOR DIFFUSION, SITTING DROP, temperature 283K