1YMQ

HAD Superfamily Phosphotransferase Substrate Diversification: Structure and Function Analysis of the HAD Subclass IIB Sugar Phosphatase BT4131

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2004-01-26
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	49.353, 55.741, 94.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.050 - 1.900
R-factor	0.173
Rwork	0.173
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ployalanine chain (except glycine) of pdb code 1NRW (A Haloacid Dehalogenase-Like Hydrolase from B.Subtilis)
RMSD bond length	0.018
RMSD bond angle	1.700
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.055	0.350
Number of reflections	21268
<I/σ(I)>	32.7	4.4
Completeness [%]	99.7	99.4
Redundancy	6.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	30% PEG1500, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K