6AT3

E. coli phosphoenolpyruvate carboxykinase Y207F mutant bound to thiosulfate and oxaloacetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1158
Spacegroup name	P 21 21 21
Unit cell lengths	94.670, 105.857, 120.487
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.335 - 1.455
R-factor	0.199
Rwork	0.199
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2olq
RMSD bond length	0.007
RMSD bond angle	0.910
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.330	1.507
High resolution limit [Å]	1.455	1.455
Rmerge	0.084	1.717
Number of reflections	208965	20200
<I/σ(I)>	11.88	0.9
Completeness [%]	98.7	94.89
Redundancy	7.7	7.3
CC(1/2)	0.999	0.457

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	24% PEG 3350, 0.4 M sodium chloride, 0.1 M Bis-Tris pH 5.5, 0.1 M sodium thiosulfate