5K3N

Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with ML209

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	2013-05-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 31
Unit cell lengths	89.467, 89.467, 153.731
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.733 - 2.666
R-factor	0.2584
Rwork	0.257
R-free	0.28490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.036
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.710
High resolution limit [Å]	2.660	2.660
Rmerge	0.066	0.642
Number of reflections	38439
<I/σ(I)>	12.11
Completeness [%]	97.9
Redundancy	3.7	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	0.4M Potassium sodium tartrate tetrahydrate