4XLD

Crystal structure of the human PPARg-LBD/rosiglitazone complex obtained by dry co-crystallization and in situ diffraction

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	291
Detector technology	CCD
Collection date	2014-07-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97922
Spacegroup name	P 43 21 2
Unit cell lengths	66.990, 66.990, 157.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.369 - 2.450
R-factor	0.1936
Rwork	0.191
R-free	0.22180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2prg
RMSD bond length	0.004
RMSD bond angle	0.799
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX ((phenix.refine: 1.8.4_1496))
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.370	2.590
High resolution limit [Å]	2.450	2.450
Rmerge		0.477
Number of reflections	12488
<I/σ(I)>	7.43	4.68
Completeness [%]	90.0	77.8
Redundancy	4.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	3-4 M Sodium Formate