6U1F

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)	0.9537
Spacegroup name	P 41 21 2
Unit cell lengths	95.431, 95.431, 192.075
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.715 - 2.300
R-factor	0.1902
Rwork	0.189
R-free	0.21620
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]	48.020	48.020	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.219	0.064	2.897
Rmeas	0.225	0.066	2.986
Rpim	0.052	0.015	0.704
Total number of observations	722624	13089	67043
Number of reflections	40323	818	3887
<I/σ(I)>	9.8	33.1	1.3
Completeness [%]	100.0	98.9	100
Redundancy	17.9	16	17.2
CC(1/2)	0.997	0.998	0.464

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