4EQS

Crystal structure of the Y419F 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	76.180, 65.420, 94.570
Unit cell angles	90.00, 104.74, 90.00

Refinement procedure

Resolution	51.345 - 1.500
R-factor	0.178
Rwork	0.175
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.032
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]	51.350	51.350	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.045	0.025	0.366
Total number of observations		99072	73959
Number of reflections	137217
<I/σ(I)>	17.1	49.9	4.6
Completeness [%]	95.4	96.8	79.8
Redundancy	7.28	6.91	6.37

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