7U9K

Staphylococcus aureus D-alanine-D-alanine ligase in complex with ATP, D-ala-D-ala, Mg2+ and K+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	52.447, 70.058, 91.598
Unit cell angles	90.00, 102.58, 90.00

Refinement procedure

Resolution	37.680 - 2.000
R-factor	0.2413
Rwork	0.239
R-free	0.27670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2i87
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.020	38.020	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.216	0.072	0.693
Rmeas	0.236	0.078	0.748
Rpim	0.093	0.030	0.280
Total number of observations	289114	3259	23085
Number of reflections	43862	518	3217
<I/σ(I)>	9.3	22.6	2.9
Completeness [%]	99.8	98.6	100
Redundancy	6.6	6.3	7.2
CC(1/2)	0.989	0.994	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	20 - 30% PEG 3350, 0.5 M KCl