5YO9

Crystal structure of KAS III from Acinetobacter baumannii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-05
Detector	ADSC QUANTUM 270
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	75.135, 106.942, 109.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.490 - 2.002
R-factor	0.2138
Rwork	0.211
R-free	0.25920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3led
RMSD bond length	0.007
RMSD bond angle	0.879
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.080	0.036	0.611
Rmeas	0.092	0.042	0.709
Rpim	0.045	0.020	0.351
Total number of observations	232845
Number of reflections	58779	5897	5849
<I/σ(I)>	12.3
Completeness [%]	97.3	92.6	97.9
Redundancy	4	3.8	4
CC(1/2)		0.997	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	0.2M calcium acetate, , 0.1M Tris pH 7.0, 20% (w/v) PEG 3000