4G5H

Crystal structure of capsular polysaccharide synthesizing enzyme CapE from Staphylococcus aureus in complex with by-product

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 63 2 2
Unit cell lengths	124.030, 124.030, 103.161
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.800 - 1.880
R-factor	0.1765
Rwork	0.175
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.464
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.804	35.804	1.980
High resolution limit [Å]	1.880	5.950	1.880
Rmerge		0.038	0.887
Rmeas		0.044	1.007
Rpim		0.016	0.353
Total number of observations		9431	42552
Number of reflections	38463
<I/σ(I)>	12.5	43.6	2.4
Completeness [%]	99.9	97.8	100
Redundancy	7.6	7.1	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Sodium succinate, Potassium formate, pH 7.0, vapor diffusion, hanging drop, temperature 293K