4I6K

Crystal structure of probable 2-PYRONE-4,6-DICARBOXYLIC ACID HYDROLASE ABAYE1769 (TARGET EFI-505029) from Acinetobacter baumannii with citric acid bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-08
Detector	ADSC QUANTUM 315
Spacegroup name	P 31 2 1
Unit cell lengths	75.168, 75.168, 88.966
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.620 - 2.276
R-factor	0.21518
Rwork	0.213
R-free	0.28041
Structure solution method	MR
Starting model (for MR)	2ffi
RMSD bond length	0.008
RMSD bond angle	1.057
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.310
High resolution limit [Å]	2.276	2.276
Rmerge		0.970
Number of reflections	13753
<I/σ(I)>	7.4	2
Completeness [%]	96.2	99.7
Redundancy	6.6	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.5		0.1M SODIUM HYDROGEN PHOSPHATE: CITRIC ACID, PH 4.2, 40% ETHANOL, 5% PEG 1000, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K