6U1C

Apo form of Thermus thermophilus D-alanine-D-alanine ligase

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	2019-03-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	55.866, 68.688, 91.789
Unit cell angles	68.31, 79.71, 65.99

Refinement procedure

Resolution	33.253 - 2.200
R-factor	0.2395
Rwork	0.238
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zdh
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.140	43.140	2.260
High resolution limit [Å]	2.200	9.590	2.200
Rmerge	0.083	0.028	0.782
Rmeas	0.097	0.033	0.906
Rpim	0.049	0.017	0.457
Total number of observations	223342	2507	17541
Number of reflections	57551	678	4480
<I/σ(I)>	7.9	28.4	1.4
Completeness [%]	97.9	96.2	97.5
Redundancy	3.9	3.7	3.9
CC(1/2)	0.998	0.999	0.717

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