6A9N

Crystal structure of KAS III from Propionibacterium acnes

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	2018-05-18
Detector	ADSC QUANTUM 270
Wavelength(s)	0.979
Spacegroup name	P 65 2 2
Unit cell lengths	105.518, 105.518, 326.933
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.011 - 2.099
R-factor	0.1777
Rwork	0.177
R-free	0.20910
RMSD bond length	0.007
RMSD bond angle	0.826
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

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	0.167	0.061	0.570
Rmeas	0.173	0.064	0.591
Rpim	0.046	0.018	0.153
Total number of observations	894357
Number of reflections	64032	6923	6253
<I/σ(I)>	8.3
Completeness [%]	100.0	99.7	100
Redundancy	14	12.5	14.5
CC(1/2)		0.999	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	293	4M potassium formate, 0.1M BIS-TRIS propane pH 9, PEG MME 2000