5K6E

Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with SBI0654919

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	2014-07-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	C 2 2 21
Unit cell lengths	117.667, 139.930, 120.048
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.161 - 2.800
R-factor	0.2115
Rwork	0.209
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l0l
RMSD bond length	0.008
RMSD bond angle	1.262
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.126	0.098	0.337
Number of reflections	23231
<I/σ(I)>	8.4
Completeness [%]	91.7	93	79.8
Redundancy	3.3	3.6	2.5

Crystallization Conditions

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