4BNX

Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with 6-(4-(2-chloroanilino)- 1H-quinazolin-2-ylidene)cyclohexa-2, 4-dien-1-one at 2.3A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-25
Detector	DECTRIS PILATUS 6M
Spacegroup name	I 2 2 2
Unit cell lengths	109.430, 140.920, 143.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.270 - 2.300
R-factor	0.21483
Rwork	0.213
R-free	0.25452
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bnw
RMSD bond length	0.013
RMSD bond angle	1.531
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.220	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.100	0.500
Number of reflections	49007
<I/σ(I)>	7.8	2.4
Completeness [%]	99.2	97.7
Redundancy	4.4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		0.1 M MIB BUFFER PH 8.0, 25% (W/V) PEG1500, 1 MM 6-(4-(2-CHLOROANILINO)-1H-QUINAZOLIN-2-YLIDENE)CYCLOHEXA-2, 4-DIEN-1-ONE, FINAL PROTEIN CONCENTRATION 6.7 MG/ML