3CZH

Crystal structure of CYP2R1 in complex with 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	2008-04-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	137.361, 163.393, 152.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.206
Rwork	0.205
R-free	0.23100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3c6g
RMSD bond length	0.015
RMSD bond angle	1.273
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	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.099	0.031	0.636
Number of reflections	73584
<I/σ(I)>	12.3
Completeness [%]	97.5	97.6	84.7
Redundancy	6.8	6.6	4.8

Crystallization Conditions

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