6X9N

Pseudomonas aeruginosa MurC with AZ5595

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	285.650, 109.100, 108.430
Unit cell angles	90.00, 112.28, 90.00

Refinement procedure

Resolution	47.748 - 2.250
R-factor	0.1818
Rwork	0.181
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vvw
RMSD bond length	0.008
RMSD bond angle	0.862
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_2744: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.748	47.748	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.072	0.035	0.557
Rmeas	0.083	0.040	0.637
Total number of observations	621465
Number of reflections	145819	1675	10758
<I/σ(I)>	11.41	28.13	2.6
Completeness [%]	99.8	97	99.8
Redundancy	4.262	3.947	4.274
CC(1/2)	0.998	0.998	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	287	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