3DL9

Crystal structure of CYP2R1 in complex with 1-alpha-hydroxy-vitamin D2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	137.303, 163.040, 152.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.721
R-factor	0.184
Rwork	0.183
R-free	0.21800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3czh
RMSD bond length	0.013
RMSD bond angle	1.392
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.3.0037)
Refinement software	REFMAC (5.3.0037)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.770
High resolution limit [Å]	2.720	7.380	2.720
Rmerge	0.163	0.048	0.957
Number of reflections	46055
<I/σ(I)>	8
Completeness [%]	99.9	99.2	100
Redundancy	7.2	6.5	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	291	1.2M Ammounium sulfate, 0.1M ADA, pH 6.5, VAPOR DIFFUSION, temperature 291K