5YZU

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 315
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	120.004, 88.395, 77.613
Unit cell angles	90.00, 116.48, 90.00

Refinement procedure

Resolution	28.755 - 2.122
R-factor	0.2007
Rwork	0.198
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3led
RMSD bond length	0.008
RMSD bond angle	0.907
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.067	0.035	0.467
Rmeas	0.080	0.042	0.575
Rpim	0.044	0.022	0.330
Total number of observations	117368
Number of reflections	39643	4030	4010
<I/σ(I)>	14.7
Completeness [%]	98.3	98	99.2
Redundancy	3	3.4	2.7
CC(1/2)		0.998	0.813

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