6ART

Aspergillus fumigatus Cytosolic Thiolase: Apo enzyme in complex with cesium ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-25
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.4586
Spacegroup name	P 1 21 1
Unit cell lengths	71.370, 105.290, 110.430
Unit cell angles	90.00, 108.60, 90.00

Refinement procedure

Resolution	56.910 - 2.250
R-factor	0.1543
Rwork	0.152
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.834
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (dev_2747)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.460	67.460	2.300
High resolution limit [Å]	2.250	11.020	2.250
Rmerge	0.104	0.053	0.351
Rmeas	0.112	0.058	0.387
Rpim	0.041	0.023	0.159
Number of reflections	73455	660	4319
<I/σ(I)>	16.4
Completeness [%]	99.7	98.9	95.6
Redundancy	7.3	6.6	5.8
CC(1/2)	0.997	0.982	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	21% PEG 3350, 0.1M CsCl