5YOA

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	C 2 2 21
Unit cell lengths	87.657, 121.111, 166.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.908 - 2.330
R-factor	0.1698
Rwork	0.167
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3led
RMSD bond length	0.007
RMSD bond angle	0.907
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	2.410
High resolution limit [Å]	2.330	5.020	2.330
Rmerge	0.102	0.057	0.511
Rmeas	0.110	0.061	0.552
Rpim	0.041	0.021	0.205
Total number of observations	236848
Number of reflections	35771	4006	3188
<I/σ(I)>	12.5
Completeness [%]	93.1	99.3	83.9
Redundancy	6.6	8.2	6.4
CC(1/2)		0.998	0.887

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