5W4R

Structure of RORgt bound to a tertiary alcohol

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	2012-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 61
Unit cell lengths	97.361, 97.361, 128.218
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.122 - 3.002
R-factor	0.1958
Rwork	0.190
R-free	0.24500
RMSD bond length	0.002
RMSD bond angle	0.494
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.110
High resolution limit [Å]	3.000	6.460	3.000
Rmerge	0.115	0.089	0.480
Total number of observations	141311
Number of reflections	13833
<I/σ(I)>	8.8
Completeness [%]	99.8	97.7	100
Redundancy	10.2	9.2	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	12% 8K PEG, 100mM HEPES pH7.5