7SY9

Crystal Structure of UDP-N-acetylmuramoylalanine--D-glutamate ligase (MurD) from Pseudomonas aeruginosa PAO1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97741
Spacegroup name	P 65 2 2
Unit cell lengths	94.750, 94.750, 442.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.380 - 2.750
R-factor	0.2141
Rwork	0.212
R-free	0.24670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a5f in two domains as per Morda
RMSD bond length	0.004
RMSD bond angle	0.718
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20rc3 4406)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.820
High resolution limit [Å]	2.750	12.300	2.750
Rmerge	0.068	0.025	0.601
Rmeas	0.072	0.027	0.629
Number of reflections	31984	449	2294
<I/σ(I)>	20.79	40.2	3.56
Completeness [%]	99.7	90.7	100
Redundancy	10.538	8.281	11.486
CC(1/2)	1.000	1.000	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	287	Molecular dimensions/Calibre Morpheus screen, condition G6: 10% (w/V) PEG 8000, 20% (V/V) ethylene glycol: 20mM of each sodium formate, ammonium acetate, sodium citrate tribasic dihydrate, potassium sodium tartrate tetrahydrate, sodium oxamate: 100mM Sodium HEPES: MOPS (acid) pH 7.5: PsaeA.17938.a.B2.PS38064 at 46mg/ml: tray 320910 g6: cryo: direct: puck hdj1-6.