6U1J

Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, phosphate, D-ala-D-ala, Mg2+ and K+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-29
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	59.613, 69.080, 93.792
Unit cell angles	71.37, 80.24, 64.32

Refinement procedure

Resolution	34.847 - 2.200
R-factor	0.2211
Rwork	0.219
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zdh
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.230	45.230	2.250
High resolution limit [Å]	2.200	10.080	2.200
Rmerge	0.064	0.018	0.595
Rmeas	0.075	0.022	0.689
Rpim	0.038	0.011	0.347
Total number of observations	246629	2209	17436
Number of reflections	63620	641	4434
<I/σ(I)>	10.7	33.9	1.6
Completeness [%]	98.1	95.8	97.4
Redundancy	3.9	3.4	3.9
CC(1/2)	0.999	0.999	0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	289.15	15-18% PEG 3350, 100 mM Bis-Tris pH 6.8, 100 mM magnesium formate