2I34

The crystal structure of Class C acid phosphatase from Bacillus anthracis with tungstate bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	140
Detector technology	CCD
Collection date	2005-10-14
Detector	NOIR-1
Wavelength(s)	1.0051
Spacegroup name	P 21 21 21
Unit cell lengths	53.000, 89.940, 104.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.230 - 2.000
R-factor	0.181
Rwork	0.181
R-free	0.22400
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.179
Data reduction software	d*TREK
Data scaling software	d*TREK (9.4LDz)
Phasing software	SOLVE (2.09)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.230	47.230	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.110	0.060	0.391
Total number of observations		25168	24464
Number of reflections	34308
<I/σ(I)>	8.4	15.7	3.5
Completeness [%]	100.0	99.9	100
Redundancy	7.15	6.87	7.15

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	0.1 M HEPES 30% v/v Jeffamine DE-2001 reagent, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K