8EVW

DdlA from Pseudomonas aeruginosa PAO1 in complex with ATP and D-ala-D-ala

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	2022-03-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	47.273, 123.615, 53.582
Unit cell angles	90.00, 109.12, 90.00

Refinement procedure

Resolution	39.160 - 1.220
R-factor	0.1614
Rwork	0.160
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8evv
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2-3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.160	39.160	1.240
High resolution limit [Å]	1.220	6.680	1.220
Rmerge	0.045	0.030	0.377
Rmeas	0.048	0.033	0.411
Rpim	0.018	0.012	0.161
Total number of observations	1148877	7618	51061
Number of reflections	169550	1072	8233
<I/σ(I)>	21.8	56.8	3.8
Completeness [%]	98.7	99.4	97
Redundancy	6.8	7.1	6.2
CC(1/2)	0.999	0.999	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.05M citric acid pH 5.0, 16% PEG3350