8GTZ

Crystal structure of exopolyphosphatase (PPX) mutant E137A from Zymomonas mobilis in complex with magnesium ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-10
Detector	ADSC QUANTUM 270
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	122.740, 47.901, 94.892
Unit cell angles	90.00, 126.53, 90.00

Refinement procedure

Resolution	42.550 - 1.560
R-factor	0.1718
Rwork	0.170
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8gty
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.560	4.230	1.560
Rmerge	0.043	0.025	0.308
Rmeas	0.051	0.030	0.375
Rpim	0.028	0.016	0.212
Total number of observations	206483
Number of reflections	63367	3305	3094
<I/σ(I)>	9.9
Completeness [%]	99.6	99.6	98.2
Redundancy	3.3	3.3	2.9
CC(1/2)		0.998	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION		293	50 mM Tris pH 8.0, 500 mM NaCl, 5% glycerol 0.2 M magnesium chloride hexahydrate, 0.1 M Tris pH 6.5, 25%(w/v) polyethylene glycol 3350