4JZS

Crystal structure of the Bacillus subtilis pyrophosphohydrolase BsRppH (E68A mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-30
Detector	ADSC QUANTUM 210
Wavelength(s)	0.93340
Spacegroup name	P 63
Unit cell lengths	116.920, 116.920, 55.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.430 - 2.200
R-factor	0.2142
Rwork	0.213
R-free	0.24460
Structure solution method	SIRAS
RMSD bond length	0.009
RMSD bond angle	0.990
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHARP
Refinement software	BUSTER-TNT (BUSTER 2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.720	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.054	0.839
Number of reflections	22172
<I/σ(I)>	20.8	2
Completeness [%]	99.9	99.4
Redundancy		5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.3	293	1.9 M ammonium sulfate, 0.1 M Tris pH 8.3, 10 mM TCEP, vapor diffusion, temperature 293K
2	VAPOR DIFFUSION	8.3	293	1.9 M ammonium sulfate, 0.1 M Tris pH 8.3, 10 mM TCEP, soaking in 500 mM NaI during 30s, vapor diffusion, temperature 293K