3F9S

Crystal structure of a putative polyketide cyclase (lferr_0659) from acidithiobacillus ferrooxidans atcc at 1.76 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	2008-10-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.94645,0.97967
Spacegroup name	P 1 21 1
Unit cell lengths	50.970, 48.594, 55.967
Unit cell angles	90.00, 94.19, 90.00

Refinement procedure

Resolution	30.429 - 1.760
R-factor	0.172
Rwork	0.170
R-free	0.20800
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.793
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]	30.429	30.429	1.770
High resolution limit [Å]	1.760	7.740	1.730
Rmerge	0.117	0.080	0.441
Total number of observations		2107	7152
Number of reflections	26997
<I/σ(I)>	4.323	6	1.7
Completeness [%]	99.1	98.4	97.6
Redundancy	7	6.4	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	5.0000% Glycerol, 19.0000% iso-Propanol, 19.0000% PEG-4000, 0.1M Citrate pH 5.6, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K