3KKG

Crystal structure of Putative SnoaL-like polyketide cyclase (YP_509242.1) from Jannaschia Sp. CCS1 at 1.40 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	2009-07-30
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97925,0.97911
Spacegroup name	P 65 2 2
Unit cell lengths	57.036, 57.036, 181.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.210 - 1.400
R-factor	0.182
Rwork	0.181
R-free	0.19800
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.642
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]	29.210	29.210	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.069	0.042	0.988
Total number of observations		3502	24120
Number of reflections	34674
<I/σ(I)>	18.6	14.8	0.8
Completeness [%]	98.4	96	97
Redundancy	9.5	7.4	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2000M CaCl2, 28.0000% PEG-400, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K