7LDV

Zoogloea ramigera biosynthetic thiolase Q183Y/Y218E/delH221/S227K mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95374
Spacegroup name	P 1 21 1
Unit cell lengths	84.764, 78.965, 152.882
Unit cell angles	90.00, 94.49, 90.00

Refinement procedure

Resolution	47.231 - 2.900
R-factor	0.1982
Rwork	0.196
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qfl
RMSD bond length	0.002
RMSD bond angle	0.540
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]	47.231	47.231	3.010
High resolution limit [Å]	2.900	10.850	2.900
Rmerge	0.451	0.108	2.004
Rmeas	0.510	0.122	2.261
Rpim	0.235	0.056	1.030
Number of reflections	44890	903	4696
<I/σ(I)>	3.6
Completeness [%]	99.8	98.6	100
Redundancy	4.5	4.3	4.6
CC(1/2)	0.924	0.987	0.275

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	289	1.17 M (NH4)2SO4, 0.78 M Li2SO4, 0.1 M sodium citrate pH 5.5, 1 mM DTT, 1 mM EDTA, 1 mM NaN3