6MH9

The crystal structure of the Staphylococcus aureus Fatty acid Kinase (Fak) B1 protein A121I mutant to 2.02 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-26
Detector	RAYONIX MX300-HS
Wavelength(s)	1.6039
Spacegroup name	P 1
Unit cell lengths	33.505, 53.892, 86.039
Unit cell angles	103.74, 90.39, 107.26

Refinement procedure

Resolution	48.441 - 2.020
R-factor	0.2095
Rwork	0.207
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uto
RMSD bond length	0.002
RMSD bond angle	0.449
Data reduction software	XDS
Data scaling software	SCALA (aimless)
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.290	2.070
High resolution limit [Å]	2.020	2.020
Rmerge	0.066	0.585
Rmeas	0.077	0.849
Rpim	0.039	0.438
Number of reflections	34458	2509
<I/σ(I)>	12.3
Completeness [%]	94.4	91.3
Redundancy	3.8	3.7
CC(1/2)	0.997	0.724

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PH 6.5 0.1M MES/IMIDAZOLE, 12.5% PEG1000, 12.5% PEG3350, 12.5% MPD, 0.03M NANO3, 0.03M NA2HPO4, 0.03M (NH4)2 SO4