7KCO

ROR gamma in complex with SCR2 and compound 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-31
Detector	MAR CCD 165 mm
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	66.193, 86.114, 91.557
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.980 - 1.860
R-factor	0.1905
Rwork	0.190
R-free	0.23130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In house
RMSD bond length	0.008
RMSD bond angle	0.850
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	BUSTER (2.11.7 (19-MAR-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.557	91.557	1.940
High resolution limit [Å]	1.860	6.440	1.860
Rmerge		0.022	0.701
Rmeas	0.097	0.025	0.846
Rpim	0.038	0.010	0.371
Total number of observations	273337	7474	24096
Number of reflections	44020	1170	5131
<I/σ(I)>	15.6	46.5	2.4
Completeness [%]	98.7	96.9	95.2
Redundancy	6.2	6.4	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	PEG 3350, Ammonium Tartrate