3T0T

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	2010-09-14
Detector	RAYONIX MX-300
Wavelength(s)	0.91839
Spacegroup name	P 41
Unit cell lengths	113.090, 113.090, 315.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	113.090 - 3.100
R-factor	0.2048
Rwork	0.204
R-free	0.22690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.245
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	113.120	56.560	3.270
High resolution limit [Å]	3.100	9.800	3.100
Rmerge		0.011	0.011
Total number of observations		18896	50053
Number of reflections	64847
<I/σ(I)>	8.3	14.9	0.7
Completeness [%]	90.6	99.6	80.9
Redundancy	6	8.2	5.9

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