8D1U

E. coli beta-ketoacyl-[acyl carrier protein] synthase III (FabH) with an acetylated cysteine and in complex with oxa(dethia)-Coenzyme A

Replaces:  6X7S

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]	298
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	72.662, 72.662, 102.852
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.992 - 1.302
Rwork	0.143
R-free	0.16680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hnj
RMSD bond length	0.015
RMSD bond angle	2.088
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.992	1.350
High resolution limit [Å]	1.302	1.302
Rmerge	0.068	0.544
Rpim	0.019	0.162
Number of reflections	68034	4684
<I/σ(I)>	113.7	6.2
Completeness [%]	99.6	99.6
Redundancy	14.2	12
CC(1/2)	0.998	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	75 mM Magnesium Chloride, 20% PEG 6000, 3% PEG 400