6NYU

The X-ray crystal structure of Staphylococcus aureus Fatty Acid Kinase (Fak) B1 F263T mutant protein to 2.18 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	32.846, 54.090, 83.729
Unit cell angles	105.05, 90.00, 107.67

Refinement procedure

Resolution	40.279 - 2.183
R-factor	0.1863
Rwork	0.183
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5uto
RMSD bond length	0.001
RMSD bond angle	0.385
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((dev_3354: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.560	2.250
High resolution limit [Å]	2.180	2.180
Rmerge	0.134	0.394
Rmeas	0.156	0.548
Rpim	0.080	0.379
Number of reflections	26506	1800
<I/σ(I)>	11.6	3.8
Completeness [%]	96.6	76.5
Redundancy	3.8	1.7
CC(1/2)	0.973	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	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