7LCL

Zoogloea ramigera biosynthetic thiolase Q183Y mutant

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	2018-07-05
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	84.175, 79.071, 149.635
Unit cell angles	90.00, 93.78, 90.00

Refinement procedure

Resolution	44.620 - 2.295
R-factor	0.2305
Rwork	0.229
R-free	0.26480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qfl
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.620	46.620	2.340
High resolution limit [Å]	2.295	12.360	2.295
Rmerge	0.601	0.106	2.756
Rmeas	0.645	0.115	2.984
Rpim	0.234	0.043	1.127
Number of reflections	87824	608	4358
<I/σ(I)>	4.1
Completeness [%]	99.8	98.3	96.9
Redundancy	7.6	6.8	6.8
CC(1/2)	0.933	0.996	0.304

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	289	0.2 M (NH4)2SO4, 1 M Li2SO4, 0.1 M sodium citrate pH 5.5, 1 mM DTT, 1 mM EDTA, 1 mM NaN3