6BQC

Cyclopropane fatty acid synthase from E. coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	75.425, 102.981, 157.031
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.927 - 2.073
R-factor	0.1719
Rwork	0.170
R-free	0.20520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1KPH chain C (poly Ala)
RMSD bond length	0.006
RMSD bond angle	0.797
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	49.900	2.110
High resolution limit [Å]	2.070	5.620	2.070
Rmerge	0.107	0.058	0.730
Rmeas	0.114	0.062	0.869
Rpim	0.039	0.022	0.457
Number of reflections	36965	2021	1619
<I/σ(I)>	6
Completeness [%]	98.5	99.8	87
Redundancy	7.6	8.9	2.8
CC(1/2)		0.988	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	2.5 mg/ml protein (in 50 mM HEPES pH 7.5, 100 mM NaCl, 10% glycerol, 50 mM L-glutamate and 50 mM L-arginine) was mixed with equal volume of well solution consisting of 0.1 M Bis-tris pH 5.5, 0.1 M ammonium acetate (untitrated) and 2.5% PEG-3350