8EVY

DdlB 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 MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-17
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	89.587, 198.892, 177.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.800 - 2.350
R-factor	0.2123
Rwork	0.210
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8evw
RMSD bond length	0.002
RMSD bond angle	0.529
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.800	2.410
High resolution limit [Å]	2.350	2.350
Rmerge	0.155	1.944
Rmeas	0.161	2.016
Rpim	0.043	0.529
Total number of observations	920367	63556
Number of reflections	66359	4413
<I/σ(I)>	13.7	1.5
Completeness [%]	100.0
Redundancy	13.9	14.4
CC(1/2)	0.999	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.1M Tris pH 7.8, 5% gamma-PGA (Na+ form, LM) , 30% PEG 500 MME