6NAD

Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	80
Detector technology	PIXEL
Collection date	2013-09-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 61
Unit cell lengths	96.742, 96.742, 127.711
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.371 - 2.902
R-factor	0.181943265938
Rwork	0.176
R-free	0.23424
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.505
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	2.950
High resolution limit [Å]	2.900	2.900
Number of reflections	15028	745
<I/σ(I)>	30
Completeness [%]	99.9
Redundancy	10.3	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	1.35M NaFormate, 0.1M Hepes pH7, 3%MPD