8A0R

Crystal structure of poplar glutathione transferase U20 in complex with pinocembrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-04
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.967700
Spacegroup name	P 41 21 2
Unit cell lengths	56.338, 56.338, 182.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.280 - 1.600
R-factor	0.2145
Rwork	0.214
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8a08
RMSD bond length	0.008
RMSD bond angle	0.880
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.062
Number of reflections	40026	5669
<I/σ(I)>	28.5	3
Completeness [%]	100.0
Redundancy	27
CC(1/2)	1.000	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8.5	277	200 mM calcium chloride, 100 mM Tris-HCl pH 8.5, 20 % w/v PEG 4000