5KD6

Crystal structure of the aromatic prenyltransferase AtaPT from Aspergillus terreus A8-4 in complex with dimethylallyl S-thiolodiphosphate and (-)-butyrolactone II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.99999
Spacegroup name	P 21 21 2
Unit cell lengths	96.060, 134.140, 68.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.219 - 1.840
R-factor	0.1821
Rwork	0.180
R-free	0.22785
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kcg
RMSD bond length	0.018
RMSD bond angle	1.878
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	134.140	45.219	1.940
High resolution limit [Å]	1.840	5.820	1.840
Rmerge		0.048	0.366
Rmeas	0.088
Rpim	0.040
Total number of observations	355651
Number of reflections	77116
<I/σ(I)>	12.3	11.3	2.1
Completeness [%]	99.4	95.4	99.5
Redundancy	4.6	4.5	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	289	25 mM Bis-Tris pH 6.0, 0.2 M (NH4)2SO4, 17% PEG 3350, 3.3% DDM