3F7X

Crystal structure of a putative polyketide cyclase (pp0894) from pseudomonas putida kt2440 at 1.24 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-10-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.94645,0.97967
Spacegroup name	C 1 2 1
Unit cell lengths	53.762, 74.985, 36.543
Unit cell angles	90.00, 118.03, 90.00

Refinement procedure

Resolution	40.096 - 1.240
R-factor	0.122
Rwork	0.120
R-free	0.15000
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.627
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.5.0063)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.096	40.096	1.280
High resolution limit [Å]	1.240	2.670	1.240
Rmerge	0.055	0.044	0.515
Number of reflections	35808	3682	2943
<I/σ(I)>	11.22	29.1	2
Completeness [%]	98.6	99.2	89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	5.0000% PEG-6000, 0.1M MES pH 6.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K