7DEX

Crystal Structures of Anthocyanin 5,3'-aromatic acyltransferase H174A mutant with caffeoyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-08-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978
Spacegroup name	I 2 2 2
Unit cell lengths	51.858, 117.894, 184.058
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.650 - 2.500
R-factor	0.1962
Rwork	0.193
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e1u
RMSD bond length	0.009
RMSD bond angle	1.176
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.650	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.110	1.107
Number of reflections	19939	2826
<I/σ(I)>	14.2
Completeness [%]	99.8
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Hepes, sodium citrate