4PI9

Crystal structure of S. Aureus Autolysin E in complex with muropeptide NAM-L-ALA-D-iGLU

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	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	45.626, 69.312, 73.424
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.750 - 1.480
R-factor	0.17873
Rwork	0.177
R-free	0.20936
RMSD bond length	0.015
RMSD bond angle	1.708
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0071)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.750		1.530
High resolution limit [Å]	1.480	4.410	1.480
Rmerge	0.044	0.020	0.746
Rmeas	0.049	0.024	0.734
Total number of observations	251926
Number of reflections	39606	2803	11869
<I/σ(I)>	20.16	46.75	2.07
Completeness [%]	99.5	98.7	96.26
Redundancy	6.4		6.5

Crystallization Conditions

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