4P05

Bacterial arylsulfate sulfotransferase (ASST) H436N mutant with 4-nitrophenyl sulfate (PNS) in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 32 1 2
Unit cell lengths	181.017, 181.017, 99.417
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.950 - 2.050
R-factor	0.19019
Rwork	0.188
R-free	0.22482
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3elq
RMSD bond length	0.023
RMSD bond angle	1.764
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.000	2.160
High resolution limit [Å]	2.050	2.050
Rmerge	0.069	0.687
Number of reflections	115846
<I/σ(I)>	20.1	2.8
Completeness [%]	99.9	100
Redundancy	7.5	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Sitting drop vapor diffusion method by equilibrating 1.5 ?l of protein solution (22 mg/ml, in 20 mM 4-morpholinepropanesulfonic acid/NaOH pH 7.5, 100 mM NaCl) with 0.5 ?l of reservoir solution consisting of 1.8 M Li2SO4 and 100 mM cacodylic acid/NaOH pH 6.5.