5C5V

Recombinant Inorganic Pyrophosphatase from T brucei brucei

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.953
Spacegroup name	P 42 21 2
Unit cell lengths	104.210, 104.210, 215.513
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.830 - 2.350
R-factor	0.2006
Rwork	0.199
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.061
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.390
High resolution limit [Å]	2.350	6.370	2.350
Rmerge	0.070	0.035	0.658
Rmeas	0.074	0.037	0.690
Rpim	0.022	0.011	0.203
Total number of observations	547845
Number of reflections	50422
<I/σ(I)>	9.6
Completeness [%]	99.9	98	100
Redundancy	10.9	9.8	11
CC(1/2)		0.999	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Single Cuboid shaped crystal 9 % PEG 8000, 18 % ethylene glycol, 0.02 M halide, 0.1 M bicine/trizma pH 8.0 and 0. 1 M spermine tetrahydrochloride