4OJ4

Crystal structure of V290M PPARgamma mutant in complex with diclofenac

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	60.040, 60.040, 161.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 2.300
R-factor	0.2224
Rwork	0.219
R-free	0.28370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.638
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.264	48.148	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.152	0.105	0.625
Number of reflections	12961
<I/σ(I)>	7.8	4.9	1.2
Completeness [%]	93.2	99.7	100
Redundancy	7.2	6.3	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	PEG 4000 30%, CaCl2 200 mM, HEPES 100 mM, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K