7DTP

Crystal structure of agmatine coumaroyltransferase from Triticum aestivum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2020-10-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	63.074, 77.420, 92.122
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.948 - 2.300
Rwork	0.233
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cys
RMSD bond length	0.005
RMSD bond angle	1.342
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.131	0.927
Number of reflections	20776	1033
<I/σ(I)>	14.2	1.9
Completeness [%]	100.0	100
Redundancy	6.4	6.6
CC(1/2)	0.993	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	100 mM MMT buffer pH 6.5, 25 % (w/v) PEG 1500