6ICJ

Crystal structure of PPARgamma with compound BR102375K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	277
Detector technology	CCD
Collection date	2017-09-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97960
Spacegroup name	C 2 2 21
Unit cell lengths	56.051, 87.030, 121.224
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.026 - 2.483
R-factor	0.2351
Rwork	0.230
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kmg
RMSD bond length	0.008
RMSD bond angle	0.967
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.030	2.572
High resolution limit [Å]	2.483	2.483
Rmerge	0.068	0.382
Rmeas	0.073
Rpim	0.026	0.142
Number of reflections	10650	998
<I/σ(I)>	28.87
Completeness [%]	98.5
Redundancy	7.8
CC(1/2)	0.998	0.974

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M NH4 Acetate, 0.1 M HEPES 7.5 pH, 25 %w/v PEG 3350