7BIA

Crystal structure of human GSTP1 bound to iberin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	77.410, 89.780, 68.854
Unit cell angles	90.00, 98.05, 90.00

Refinement procedure

Resolution	44.890 - 1.730
R-factor	0.1794
Rwork	0.177
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x79
RMSD bond length	0.007
RMSD bond angle	0.901
Data reduction software	pointless
Data scaling software	pointless
Phasing software	MOLREP
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.840	1.760
High resolution limit [Å]	1.730	1.730
Rmerge	0.064	0.362
Rpim	0.026	0.154
Number of reflections	48004	2189
<I/σ(I)>	15.3	3.6
Completeness [%]	99.0	82.3
Redundancy	6.8
CC(1/2)	0.999	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M MES pH 6.0, 25% PEG8000, 0.02M CaCl2, 5mM DTT