8X7E

Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With JTE-151

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-05-29
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	90.450, 79.200, 97.240
Unit cell angles	90.00, 115.67, 90.00

Refinement procedure

Resolution	38.340 - 2.300
R-factor	0.2214
Rwork	0.219
R-free	0.26320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.447
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.520	2.370
High resolution limit [Å]	2.300	2.300
Rmerge	0.126	0.422
Rmeas	0.139	0.463
Rpim	0.058	0.185
Number of reflections	53184	4396
<I/σ(I)>	12.5
Completeness [%]	96.3
Redundancy	5.7
CC(1/2)	0.993	0.823

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.1M MES pH 6.5, 13.6% PEG6000