6U1K

Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, carbonate, D-alanine-D-alanine, 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	54.909, 68.174, 90.641
Unit cell angles	70.79, 79.22, 66.21

Refinement procedure

Resolution	43.575 - 1.670
R-factor	0.2199
Rwork	0.218
R-free	0.25360
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]	48.150	48.150	1.700
High resolution limit [Å]	1.670	9.150	1.670
Rmerge	0.117	0.049	1.496
Rmeas	0.139	0.057	1.811
Rpim	0.074	0.030	1.011
Total number of observations	430702	2754	19089
Number of reflections	127289	770	6168
<I/σ(I)>	6.2	21.2	0.8
Completeness [%]	96.8	96.1	95
Redundancy	3.4	3.6	3.1
CC(1/2)	0.995	0.995	0.302

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