3X0S

ADP ribose pyrophosphatase from Thermus thermophilus HB8 in E'-state at reaction time of 50 min

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9
Spacegroup name	P 32 2 1
Unit cell lengths	49.700, 49.700, 118.569
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.100
R-factor	0.145
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3x0i
RMSD bond length	0.017
RMSD bond angle	2.360
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.140
High resolution limit [Å]	1.100	2.450	1.100
Number of reflections	69805
Completeness [%]	99.8	99.7	99.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	0.24M Acetate-Sodium acetate buffer, 0.32M Ammonium sulfate, 30%(w/v) Glycerol, 6%(w/v) PEG 20000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 100K, temperature 298K