6U1H

Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, phosphate, 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	2019-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	55.291, 68.616, 91.646
Unit cell angles	69.55, 78.97, 66.10

Refinement procedure

Resolution	42.426 - 2.200
R-factor	0.2209
Rwork	0.218
R-free	0.26450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zdh
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.820	48.820	2.260
High resolution limit [Å]	2.200	9.590	2.200
Rmerge	0.193	0.090	1.353
Rmeas	0.230	0.106	1.637
Rpim	0.123	0.055	0.914
Total number of observations	188561	2490	13572
Number of reflections	56682	687	4369
<I/σ(I)>	5	14.2	1.2
Completeness [%]	96.9	98	96.3
Redundancy	3.3	3.6	3.1
CC(1/2)	0.983	0.986	0.307

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	290	15-18% PEG 3350, 100 mM Bis-Tris pH 6.8, 100 mM magnesium formate