3QX7

Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron complexed with phosphate, a closed cap conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	90
Detector technology	CCD
Collection date	2010-01-23
Detector	ADSC QUANTUM 315
Spacegroup name	P 31 2 1
Unit cell lengths	84.578, 84.578, 79.271
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.000
R-factor	0.19298
Rwork	0.191
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qu2
RMSD bond length	0.011
RMSD bond angle	1.293
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Rmerge		0.900
Number of reflections	22599
<I/σ(I)>	7.4	1
Completeness [%]	99.7	98.7
Redundancy	8	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	294	0.056M SODIUM PHOSPHATE MONOBASIC, PH 8.2, 1.344M POTASSIUM PHOSPHATE DIBASIC, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K