3I0Y

Crystal structure of a putative polyketide cyclase (xcc0381) from xanthomonas campestris pv. campestris at 1.50 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-18
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	47.627, 98.776, 62.053
Unit cell angles	90.00, 110.45, 90.00

Refinement procedure

Resolution	29.527 - 1.500
R-factor	0.171
Rwork	0.169
R-free	0.20600
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.595
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.527	29.540	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.068	0.056	0.491
Total number of observations		5625	19350
Number of reflections	85826
<I/σ(I)>	13	33.6	1.8
Completeness [%]	99.9	98.2	99.7
Redundancy	3.9	5.7	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.0500M calcium chloride, 23.1000% polyethylene glycol 3350, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K