6VSW

Optimization and biological evaluation of thiazole-bis-amide 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	2013-08-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	P 61
Unit cell lengths	100.261, 100.261, 124.585
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.414 - 3.202
R-factor	0.1904
Rwork	0.186
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6nad
RMSD bond length	0.002
RMSD bond angle	0.479
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.260
High resolution limit [Å]	3.200	8.670	3.200
Rmerge	0.136	0.077	0.746
Total number of observations	115470
Number of reflections	11779	616	589
<I/σ(I)>	4.5
Completeness [%]	100.0	100	99.8
Redundancy	9.8	9	9.6

Crystallization Conditions

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