6Q2W

Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	77
Detector technology	PIXEL
Collection date	2012-03-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.981
Spacegroup name	C 1 2 1
Unit cell lengths	127.120, 56.200, 81.400
Unit cell angles	90.00, 125.06, 90.00

Refinement procedure

Resolution	46.200 - 1.990
R-factor	0.1896
Rwork	0.187
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b0w
RMSD bond length	0.008
RMSD bond angle	1.640
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.200	46.200	2.110
High resolution limit [Å]	1.990	5.910	1.990
Rmerge	0.077	0.048	0.326
Rmeas	0.090	0.057	0.383
Total number of observations	119530
Number of reflections	32496	1295	5106
<I/σ(I)>	10.1	21.87	2.63
Completeness [%]	99.1	98	97.4
Redundancy	3.678	3.483	3.452
CC(1/2)	0.996	0.996	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1M MgCl2, 0.1M Mes pH 6, 8% w/v PEG 6000