6U1G

Thermus thermophilus D-alanine-D-alanine ligase in complex with ATP, D-alanine-D-alanine, Mg2+ and Cs+

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)	1.4586
Spacegroup name	P 41 21 2
Unit cell lengths	95.692, 95.692, 192.402
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.846 - 2.400
R-factor	0.1965
Rwork	0.195
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u1f
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]	47.850	47.850	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.281	0.073	3.409
Rmeas	0.289	0.075	3.518
Rpim	0.068	0.018	0.848
Total number of observations	618916	13037	60213
Number of reflections	35822	807	3681
<I/σ(I)>	8.5	30.2	0.9
Completeness [%]	99.9	99.1	100
Redundancy	17.3	16.2	16.4
CC(1/2)	0.995	0.998	0.432

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