5KD0

Crystal structure of the aromatic prenyltransferase AtaPT(E91A) mutant from Aspergillus terreus A8-4 in complex with geranyl 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	2013-12-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97892
Spacegroup name	P 21 21 2
Unit cell lengths	96.690, 139.240, 68.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	139.240 - 2.820
R-factor	0.20809
Rwork	0.205
R-free	0.26791
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5kcg
RMSD bond length	0.019
RMSD bond angle	1.903
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	139.240	56.057	2.970
High resolution limit [Å]	2.820	8.920	2.820
Rmerge		0.032	0.381
Rmeas	0.099
Rpim	0.034
Total number of observations	184329
Number of reflections	22776
<I/σ(I)>	15.8	15.6	2
Completeness [%]	98.8	99.6	98.4
Redundancy	8.1	9.3	7.7

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% PEG3350, 3.3% DDM