4PIA

Crystal structure of S. Aureus Autolysin E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-10-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	46.599, 69.927, 73.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.000 - 1.466
R-factor	0.1503
Rwork	0.149
R-free	0.17150
RMSD bond length	0.017
RMSD bond angle	1.809
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.000	23.000	1.490
High resolution limit [Å]	1.460	3.960	1.460
Rmerge	0.043	0.031	0.291
Total number of observations	229537
Number of reflections	41563
<I/σ(I)>	39.2
Completeness [%]	99.3	100	95.97
Redundancy	5.5	5.3	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2 M (NH4)2SO4, 2 M NaCl