6ARR

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)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	71.410, 105.270, 110.450
Unit cell angles	90.00, 108.61, 90.00

Refinement procedure

Resolution	56.927 - 1.822
R-factor	0.1787
Rwork	0.177
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.844
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]	56.930	56.930	1.850
High resolution limit [Å]	1.820	9.980	1.820
Rmerge	0.230	0.044	2.151
Rmeas	0.248	0.048	2.330
Rpim	0.090	0.018	0.885
Total number of observations	1019921	5741	45628
Number of reflections	137982	877	6752
<I/σ(I)>	8.3	31.7	1
Completeness [%]	99.9	98.7	99.4
Redundancy	7.4	6.5	6.8
CC(1/2)	0.993	0.997	0.314

Crystallization Conditions

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