3EJ2

Crystal structure of inorganic pyrophosphatase from burkholderia pseudomallei with bound 5-amino-1-(4-chlorophenyl)-1h-pyrazole-4-carbonitrile, H32 crystal form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-31
Wavelength(s)	0.99987
Spacegroup name	H 3 2
Unit cell lengths	68.496, 68.496, 193.565
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.120
R-factor	0.205
Rwork	0.203
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.784
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.4.0067)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.082	0.572
Number of reflections	10287
<I/σ(I)>	9.3
Completeness [%]	97.8	78.3
Redundancy	7.4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	289	100 MM IMIDAZOLE, PH 5.4, 20% PEG 3500, 100 MM SODIUM THIOCYANATE, 12.5 MM 5-AMINO-1-(4- CHLOROPHENYL)-1H-PYRAZOLE-4-CARBONITRILE, , pH 5.40, VAPOR DIFFUSION, SITTING DROP, temperature 289K