5LWP

Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	278
Detector technology	PIXEL
Collection date	2014-09-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	H 3 2
Unit cell lengths	173.810, 173.810, 68.400
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.310 - 2.400
R-factor	0.2028
Rwork	0.200
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b0w
RMSD bond length	0.018
RMSD bond angle	1.992
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.313	2.540
High resolution limit [Å]	2.400	2.400
Rmerge	0.057	0.509
Number of reflections	15503
<I/σ(I)>	21.98	3.98
Completeness [%]	99.7	99.1
Redundancy	7.07	7.1
CC(1/2)	0.999	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	0.1M Hepes pH8.5, 0.1M MgCl2, 7% PEG6000