3T05

Crystal structure of S. aureus Pyruvate Kinase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98035
Spacegroup name	P 1
Unit cell lengths	84.017, 111.263, 111.155
Unit cell angles	85.36, 80.15, 70.46

Refinement procedure

Resolution	19.896 - 3.050
R-factor	0.2377
Rwork	0.236
R-free	0.26410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.408
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER (2.1.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.896	19.971	3.210
High resolution limit [Å]	3.050	9.640	3.050
Rmerge		0.033	0.984
Total number of observations		6991	40222
Number of reflections	69583
<I/σ(I)>	11.1	18.9	0.7
Completeness [%]	97.7	85.9	97.7
Redundancy	3.9	3.6	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SITTING DROP	8.5	293	15-20% PEG3350, 0.4 M sodium malonate, 0.1 M bicine, pH 8.5, SITTING DROP, temperature 293K