5K3L

Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with 444

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	89.558, 89.558, 153.286
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.779 - 2.750
R-factor	0.2421
Rwork	0.239
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.653
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.063	0.042	0.624
Total number of observations	155196
Number of reflections	35138
<I/σ(I)>	12.9
Completeness [%]	98.2	98.3	78.9
Redundancy	4.4	4.5	2.7

Crystallization Conditions

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