7LOT

Human PPAR Gamma LBD in Complex with Tetrazole Compound N-{3-[(4-methylbenzyl)oxy]benzyl}-2H-tetrazol-5-amine.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-11
Detector	MAR CCD 130 mm
Wavelength(s)	1.459
Spacegroup name	C 1 2 1
Unit cell lengths	92.791, 62.142, 118.277
Unit cell angles	90.00, 101.95, 90.00

Refinement procedure

Resolution	45.390 - 2.290
R-factor	0.2051
Rwork	0.203
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sz1
RMSD bond length	0.014
RMSD bond angle	1.451
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.050	2.370
High resolution limit [Å]	2.290	2.290
Rmerge	0.040	0.576
Rmeas	0.047	0.680
Rpim	0.025	0.358
Number of reflections	27930	2694
<I/σ(I)>	10.4	1.8
Completeness [%]	93.9	92.9
Redundancy	3.5	3.5
CC(1/2)	0.999	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	100 mM HEPES, pH 7.0 and 0.85 M Sodium Citrate