8EDT

E. coli Pyruvate kinase (PykF) T462I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	110
Detector technology	CCD
Collection date	2013-06-01
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	74.680, 247.412, 129.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.890 - 2.090
R-factor	0.2185
Rwork	0.218
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yng
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.890	2.165
High resolution limit [Å]	2.090	2.090
Rmerge	0.060	0.777
Number of reflections	71661	7046
<I/σ(I)>	9.69
Completeness [%]	100.0	99.97
Redundancy	1.9
CC(1/2)	0.997	0.335

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M (0.2M 1,6-Hexanediol; 0.2M 1-Butanol 0.2M 1,2-Propanediol; 0.2M 2-Propanol; 0.2M 1,4-Butanediol; 0.2M 1,3-Propanediol), 0.1M (Imidazole; MES monohydrate (acid)), 30% v/v (40% v/v Ethylene glycol; 20 % w/v PEG 8000), 100uM 1,8-ANS