6U1D

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

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 41 21 2
Unit cell lengths	95.435, 95.435, 193.318
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.680 - 1.900
R-factor	0.1771
Rwork	0.176
R-free	0.19640
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]	47.720	47.720	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.094	0.025	3.612
Rmeas	0.096	0.026	3.696
Rpim	0.019	0.005	0.774
Total number of observations	1769856	17311	97205
Number of reflections	70821	784	4367
<I/σ(I)>	22.3	96.2	1
Completeness [%]	99.6	99.5	97
Redundancy	25	22.1	22.3
CC(1/2)	1.000	1.000	0.375

Crystallization Conditions

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