5ENZ

S. aureus MnaA-UDP co-structure

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	2014-04-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	54.190, 82.780, 170.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.500 - 1.910
R-factor	0.2049
Rwork	0.204
R-free	0.22740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f6d
RMSD bond length	0.010
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	MOLREP
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	170.880	170.880	2.140
High resolution limit [Å]	1.910	4.270	1.910
Rmerge	0.039	0.021	0.369
Rpim	0.017	0.009	0.161
Total number of observations	370100	33064	104877
Number of reflections	60512
<I/σ(I)>	25.1	67.9	4.8
Completeness [%]	100.0	99.7	100
Redundancy	6.1	5.8	6.2
CC(1/2)	1.000	1.000	0.952

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	30% v/v PEG 400 0.1M Li2SO4, 0.1M NaCacodylate pH 6.5, 4mM Na2UDP