3X0M

ADP ribose pyrophosphatase from Thermus thermophilus HB8 in ESM-state at reaction time of 3 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	2010-01-31
Detector	ADSC QUANTUM 210
Wavelength(s)	0.7
Spacegroup name	P 32 2 1
Unit cell lengths	49.722, 49.722, 118.783
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.150
R-factor	0.132
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3x0i
RMSD bond length	0.017
RMSD bond angle	2.520
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]	20.000	20.000	1.170
High resolution limit [Å]	1.150	3.120	1.150
Number of reflections	60829
Completeness [%]	99.1	99.4	96.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	ES100=0.24M Acetate-Sodium acetate buffer, 0.32M Ammonium sulfate, 30%(w/v) Glycerol, 9%(w/v) PEG 20000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	ES100=0.24M Acetate-Sodium acetate buffer, 0.32M Ammonium sulfate, 30%(w/v) Glycerol, 9%(w/v) PEG 20000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K