6X9F

Pseudomonas aeruginosa MurC with AZ8074

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	284.690, 109.050, 108.200
Unit cell angles	90.00, 112.26, 90.00

Refinement procedure

Resolution	47.670 - 2.350
R-factor	0.184
Rwork	0.183
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vvw
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (PHENIX (dev_2733: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.670	47.670	2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.064	0.024	0.584
Rmeas	0.077	0.029	0.701
Total number of observations	406260
Number of reflections	126323	1449	9254
<I/σ(I)>	11.42	31.81	2.04
Completeness [%]	99.0	95.2	98.8
Redundancy	3.216	2.983	3.235
CC(1/2)	0.998	0.999	0.828

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	278	Morpheus A2, 60mM Divalents, (0.3M Magnesium chloride hexahydrate; 0.3M Calcium chloride dehydrate), 100mM Imidazole; MES monohydrate (acid), 20% v/v Ethylene glycol; 10 % w/v PEG 8000. 1mM compound was soaked over 4 days