3M9G

Crystal structure of the three-PASTA-domain of a Ser/Thr kinase from Staphylococcus aureus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.28200
Spacegroup name	C 2 2 21
Unit cell lengths	91.860, 101.210, 74.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.770 - 2.900
R-factor	0.2327
Rwork	0.224
R-free	0.30457
Structure solution method	MAD
RMSD bond length	0.024
RMSD bond angle	2.609
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHARP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.000
High resolution limit [Å]	2.900	2.900
Number of reflections	8017
<I/σ(I)>	16.71	5.08
Completeness [%]	99.4	99.6
Redundancy	6.99	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	290	0.1M IMIDAZOLE pH7.5, 0.8M ZN SULFATE pH 5.23, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
1	VAPOR DIFFUSION, SITTING DROP	5.2	290	0.1M IMIDAZOLE pH7.5, 0.8M ZN SULFATE pH 5.23, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K