4X7R

Crystal structure of S. aureus TarM G117R mutant in complex with Fondaparinux, alpha-GlcNAc-glycerol and UDP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-22
Detector	RAYONIX MX300HE
Wavelength(s)	1.033
Spacegroup name	P 1
Unit cell lengths	43.470, 92.140, 96.110
Unit cell angles	65.89, 83.66, 84.12

Refinement procedure

Resolution	87.480 - 2.150
R-factor	0.1803
Rwork	0.179
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
Data scaling software	xia2
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.480	87.480	2.200
High resolution limit [Å]	2.150	10.310	2.150
Rmerge	0.078	0.049	0.505
Rpim	0.045	0.030	0.376
Total number of observations	276850	2523	13030
Number of reflections	71890
<I/σ(I)>	9.1	20.8	1.6
Completeness [%]	97.9	98.2	96.7
Redundancy	3.9	3.8	2.8
CC(1/2)	0.997	0.995	0.737

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 MES pH 6.5, 10-14 % w/v PEG 20000