4EQR

Crystal structure of the Y361F mutant of Staphylococcus aureus CoADR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-02
Detector	ADSC QUANTUM 315
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	75.880, 65.090, 94.410
Unit cell angles	90.00, 104.72, 90.00

Refinement procedure

Resolution	22.258 - 1.800
R-factor	0.1867
Rwork	0.185
R-free	0.22620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.047
Data reduction software	d*TREK (9.1L)
Data scaling software	d*TREK (9.1L)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.000	53.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.104	0.052	0.459
Total number of observations		62980	56145
Number of reflections	160762
<I/σ(I)>	7.9	21.1	2.7
Completeness [%]	99.9	99	100
Redundancy	7.07	7.17	6.85

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	PEG 400, magnesium chloride, HEPES, NADP+, pH 7.2, vapor diffusion, sitting drop, temperature 293K, VAPOR DIFFUSION, SITTING DROP