6X7R

E. coli beta-ketoacyl-[acyl carrier protein] synthase III (FabH) in complex with oxa(dethia)-coenzyme A

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]	80
Detector technology	CCD
Collection date	2019-06-29
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 41 21 2
Unit cell lengths	72.629, 72.629, 102.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.590 - 1.350
R-factor	0.1462
Rwork	0.145
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hnj
RMSD bond length	0.012
RMSD bond angle	1.909
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.400
High resolution limit [Å]	1.350	1.350
Rmerge	0.085	0.768
Rmeas	0.089	0.797
Rpim	0.024	0.211
Number of reflections	60608	6013
<I/σ(I)>	130.4	2.7
Completeness [%]	99.0	100
Redundancy	13.9	13.7
CC(1/2)	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	75 mM magnesium chloride, 100 mM HEPES:NaOH, pH 7.5, 23% PEG3350, 1.5% DMSO