7QOS

Cyclopropane fatty acid synthase from Aquifex aeolicous with bound ligands

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	67.740, 77.280, 86.360
Unit cell angles	90.00, 96.62, 90.00

Refinement procedure

Resolution	19.855 - 1.600
R-factor	0.1828
Rwork	0.181
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kpg
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.855	19.855	1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.070	0.051	0.712
Rmeas	0.077	0.057	0.820
Total number of observations	681759
Number of reflections	114947	1294	7427
<I/σ(I)>	14.13	31.52	1.74
Completeness [%]	98.6	94.2	86.4
Redundancy	5.931	5.973	3.951
CC(1/2)	0.997	0.993	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	282	0.2M L-pro, 10% PEG 3350, 0.1M HEPES 7.5, 5 mM S-adenosyl-L-Methionine; protein concentration 8 mg/mL, 1:1 ratio of protein to mother liquor. Protein storage buffer: 20 mM Tris pH 8.5, 0.5M NaCl. 30% PEG 3350 cryoprotectant.