4PI8

Crystal structure of catalytic mutant E138A of S. Aureus Autolysin E in complex with disaccharide NAG-NAM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-24
Detector	PSI PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	46.011, 69.720, 73.540
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.400 - 1.390
R-factor	0.1532
Rwork	0.152
R-free	0.17550
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	1.902
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.400		1.440
High resolution limit [Å]	1.390	4.150	1.390
Rmerge	0.034	0.017	0.593
Rmeas	0.038	0.020	0.567
Total number of observations	312334
Number of reflections	48332	3426	14768
<I/σ(I)>	26.9	62.44	3
Completeness [%]	99.5	99.2	99.69
Redundancy	6.5		6.5

Crystallization Conditions

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