6D3E

PPARg LBD in Complex with SR1988

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-24
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	93.040, 62.510, 118.650
Unit cell angles	90.00, 102.32, 90.00

Refinement procedure

Resolution	39.542 - 2.395
R-factor	0.2084
Rwork	0.206
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r06
RMSD bond length	0.002
RMSD bond angle	0.420
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	PHENIX (1.11_2567)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.960	2.490
High resolution limit [Å]	2.395	2.395
Rmerge	0.125	1.276
Rmeas	0.136	1.404
Rpim	0.054	0.575
Total number of observations		13591
Number of reflections	26013	2563
<I/σ(I)>	11.8	1.8
Completeness [%]	98.3	93
Redundancy	6	5.3
CC(1/2)	0.998	0.601

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	1.2M sodium citrate