7SQB

PPAR gamma LBD bound to Inverse Agonist SR10221

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 65 2 2
Unit cell lengths	65.854, 65.854, 363.331
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.300 - 2.600
R-factor	0.2264
Rwork	0.225
R-free	0.26080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c5q
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.300	48.300	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.207	0.036	9.900
Rmeas	0.210	0.037	13.464
Rpim	0.034	0.007	2.162
Total number of observations	573246
Number of reflections	15565	502	1818
<I/σ(I)>	16.1
Completeness [%]	100.0	99.4	99.9
Redundancy	36.8	26.7	38.2
CC(1/2)	0.999	0.998	0.414

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	289	4.25M Ammonium acetate, 0.1M Bis Tris Propane pH 6.8