6U1I

Thermus thermophilus D-alanine-D-alanine ligase in complex with ADP, phosphorylated D-cycloserine, Mg2+ and K+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-07-08
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.7108
Spacegroup name	P 1
Unit cell lengths	55.369, 68.453, 91.747
Unit cell angles	69.50, 78.86, 66.05

Refinement procedure

Resolution	25.833 - 2.300
R-factor	0.2398
Rwork	0.238
R-free	0.27970
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]	44.710	44.710	2.380
High resolution limit [Å]	2.300	9.200	2.300
Rmerge	0.123	0.054	0.430
Rmeas	0.143	0.064	0.498
Rpim	0.073	0.034	0.252
Total number of observations	194817	2645	18165
Number of reflections	50466	758	4654
<I/σ(I)>	6	13.3	2.3
Completeness [%]	98.6	94.5	98.4
Redundancy	3.9	3.5	3.9
CC(1/2)	0.993	0.993	0.887

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