4ZIY

Structure of UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanyl ligase from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-17
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	86.090, 86.090, 131.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.682 - 1.850
R-factor	0.1749
Rwork	0.173
R-free	0.20210
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.966
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((dev_2006: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.053	0.033	0.531
Rmeas	0.058	0.036	0.571
Total number of observations	359513
Number of reflections	48617	614	3546
<I/σ(I)>	21.45	44.54	3.5
Completeness [%]	99.9	96.8	100
Redundancy	7.4		7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	MCSG1 screen G4: 20% PEG 3350, 200mM Na-tartrate; AcbaC.00137.c.B1.PS02364 at 22.7mg/ml with 3mM MgCl2 and AMPPNP; Cryo: 20% EG + compounds; tray: 262682g4; puck rrn3-1; iodide data set was prepared by soaking a crystal from the same well in reservoir with 10%EG and 250mM NaI, and 20% EG and 500mM NaI
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	MCSG1 screen G4: 20% PEG 3350, 200mM Na-tartrate; AcbaC.00137.c.B1.PS02364 at 22.7mg/ml with 3mM MgCl2 and AMPPNP; Cryo: 20% EG + compounds; tray: 262682g4; puck rrn3-1; iodide data set was prepared by soaking a crystal from the same well in reservoir with 10%EG and 250mM NaI, and 20% EG and 500mM NaI