3U3R

Crystal structure of D249G mutated Human SULT1A1 bound to PAP and P-NITROPHENOL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	72.380, 80.270, 123.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.580 - 2.360
R-factor	0.1701
Rwork	0.168
R-free	0.21670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	1.846
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.580	53.754	2.490
High resolution limit [Å]	2.360	7.460	2.360
Rmerge		0.044	0.348
Total number of observations		8122	38362
Number of reflections	14032
<I/σ(I)>	21.8	12.1	2
Completeness [%]	92.7	99.4	100
Redundancy	17.1	15	17.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	Magnesium chloride, BIS-TRIS, Polyethylene glycol 3.350, pH 6.5, vapor diffusion, temperature 293K