3EHC

Crystal structure of a snoal-like polyketide cyclase (atu3018) from agrobacterium tumefaciens str. c58 at 2.12 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162, 0.97920, 0.97932
Spacegroup name	P 21 21 21
Unit cell lengths	52.100, 114.060, 137.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.514 - 2.120
R-factor	0.207
Rwork	0.205
R-free	0.24300
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.431
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.514	29.514	2.200
High resolution limit [Å]	2.120	4.550	2.120
Rmerge	0.065	0.023	0.522
Number of reflections	47190	8911	9327
<I/σ(I)>	8.77	25.1	1.47
Completeness [%]	98.3	97.4	98.3
Redundancy	3.63

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	1.5000M (NH4)2SO4, 12.0000% Glycerol, 0.1M TRIS pH 8.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K