3PBA

Crystal structure of PPARgamma ligand binding domain in complex with monosulfate tetrabromo-bisphenol A (MonoTBBPA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	298
Detector technology	CCD
Collection date	2010-09-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9393
Spacegroup name	C 1 2 1
Unit cell lengths	93.371, 61.564, 119.074
Unit cell angles	90.00, 102.89, 90.00

Refinement procedure

Resolution	40.928 - 2.300
R-factor	0.1918
Rwork	0.188
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.799
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	REFMAC
Refinement software	PHENIX (1.6_289)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	116.248	58.026	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.107	0.057	0.711
Total number of observations		1293	11125
Number of reflections	27899
<I/σ(I)>	9.4	11.2	0.9
Completeness [%]	94.8	53.9	97.7
Redundancy	2.6	2.4	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	tri-sodium citrate, Hepes, 1,2-propanediol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K