8EQ1

Escherichia coli pyruvate kinase D127N

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	2013-08-03
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	76.260, 131.755, 129.091
Unit cell angles	90.00, 107.18, 90.00

Refinement procedure

Resolution	42.630 - 2.320
R-factor	0.2081
Rwork	0.207
R-free	0.22400
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]	42.630	2.403
High resolution limit [Å]	2.320	2.320
Rmerge	0.105	0.839
Number of reflections	105239	10525
<I/σ(I)>	5.84	1.29
Completeness [%]	99.9	99.99
Redundancy	3.2	3.2
CC(1/2)	0.992	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.12M (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 (1.0M Imidazole; 1.0M MES monohydrate (acid)), 30% v/v (40% v/v Glycerol; 20% w/v PEG 4000)