6ARE

Aspergillus fumigatus Cytosolic Thiolase in complex with two tetrahedral reaction intermediates and ammonium 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	71.360, 106.590, 110.840
Unit cell angles	90.00, 104.27, 90.00

Refinement procedure

Resolution	31.288 - 1.750
R-factor	0.1963
Rwork	0.194
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.984
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.540	31.540	1.780
High resolution limit [Å]	1.750	9.590	1.750
Rmerge	0.385	0.202	1.971
Rmeas	0.414	0.219	2.126
Rpim	0.152	0.085	0.793
Total number of observations	1171578	6361	56041
Number of reflections	160937	1013	7929
<I/σ(I)>	4.1	8.7	1
Completeness [%]	99.6	97.2	99
Redundancy	7.3	6.3	7.1
CC(1/2)	0.968	0.956	0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	289	25% PEG 3350, 0.2M AmS04, 0.1M Bis-Tris pH 6.5