8HHQ

Covalent bond formation between cysteine of PPARg-LBD and iodoacetic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU R-AXIS II
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-08-11
Detector	RIGAKU RAXIS II
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	92.142, 59.802, 117.956
Unit cell angles	90.00, 103.22, 90.00

Refinement procedure

Resolution	47.930 - 2.400
R-factor	0.21274
Rwork	0.210
R-free	0.26627
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vv3
RMSD bond length	0.013
RMSD bond angle	1.527
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.930	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	23224	2399
<I/σ(I)>	15.3	4
Completeness [%]	96.0
Redundancy	3.6
CC(1/2)	1.000	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	0.1 M Tris-HCl pH 7.4, 0.8 M sodium citrate