7E3M

RORgamma LBD complexed with Panaxatriol and SRC2.2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	293
Detector technology	CCD
Collection date	2017-12-03
Detector	RAYONIX MX-225
Wavelength(s)	0.979176
Spacegroup name	P 41 21 2
Unit cell lengths	62.446, 62.446, 159.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.940 - 2.800
R-factor	0.1974
Rwork	0.194
R-free	0.26930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xt9
RMSD bond length	0.012
RMSD bond angle	1.470
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.860
High resolution limit [Å]	2.800	7.620	2.810
Rmerge	0.066	0.031	0.307
Rmeas	0.067	0.031	0.313
Rpim	0.013	0.007	0.061
Number of reflections	8384	506	419
<I/σ(I)>	10.4
Completeness [%]	100.0	99.8	100
Redundancy	20	18.7	26
CC(1/2)		0.999	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20% PEG3350 0.2M CaCl2