4S15

Crystal structure of the orphan nuclear receptor RORalpha ligand-binding domain in complex with 4alpha-caboxyl, 4beta-methyl-zymosterol (4ACD8)

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	2012-06-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	71.194, 80.305, 113.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.237 - 1.897
R-factor	0.176
Rwork	0.174
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.907
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.897
Number of reflections	51703
<I/σ(I)>	20.1
Completeness [%]	99.3
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	282	200mM MgCl2, 9%-21% PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 282K