6SLZ

Crystal structure of human ROR gamma LBD in complex with a (quinolinoxymethyl)benzamide 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]	80
Detector technology	PIXEL
Collection date	2012-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.95011
Spacegroup name	C 1 2 1
Unit cell lengths	125.670, 56.330, 80.920
Unit cell angles	90.00, 124.76, 90.00

Refinement procedure

Resolution	49.450 - 2.200
R-factor	0.2092
Rwork	0.206
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b0w
RMSD bond length	0.007
RMSD bond angle	1.664
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.330
High resolution limit [Å]	2.200	2.200
Rmerge	0.098	0.692
Rmeas	0.012	0.823
Number of reflections	23696	3711
<I/σ(I)>	8.14	1.68
Completeness [%]	98.4	96.5
Redundancy	3.3	3.3
CC(1/2)	0.995	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2M NH4 formate, 20% w/v PEG 3350