6U1E

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)	0.8130
Spacegroup name	P 41 21 2
Unit cell lengths	95.433, 95.433, 193.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.358 - 2.100
R-factor	0.191
Rwork	0.190
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6u1d
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	2.160
High resolution limit [Å]	2.100	8.910	2.100
Rmerge	0.142	0.030	3.107
Rmeas	0.145	0.030	3.174
Rpim	0.028	0.006	0.644
Total number of observations	1363931	18875	103244
Number of reflections	53055	830	4283
<I/σ(I)>	18.7	85.3	1.3
Completeness [%]	100.0	99.5	100
Redundancy	25.7	22.7	24.1
CC(1/2)	0.999	1.000	0.475

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