6N1X

BshA from Staphylococcus aureus complexed with UDP and N-acetylglucosamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 2 3
Unit cell lengths	135.143, 135.143, 135.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.029 - 2.350
R-factor	0.1746
Rwork	0.173
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d9t
RMSD bond length	0.008
RMSD bond angle	0.913
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.390
High resolution limit [Å]	2.350	6.360	2.350
Rmerge	0.192	0.045	1.979
Rmeas	0.197	0.046	2.026
Rpim	0.042	0.011	0.432
Total number of observations	773023
Number of reflections	34569	1843	1713
<I/σ(I)>	5.1
Completeness [%]	100.0	99.8	100
Redundancy	22.4	19.1	21.9
CC(1/2)		1.000	0.705

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.05 M sodium formate, 6% polyethylene glycol 3350, 2.5 mM UDP-N-acetylglucosamine