4P06

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 32 1 2
Unit cell lengths	181.533, 181.533, 100.380
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.133 - 2.100
R-factor	0.1703
Rwork	0.163
R-free	0.18470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3elq
RMSD bond length	0.009
RMSD bond angle	1.092
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.3_1479))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.000	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.065	0.840
Number of reflections	109496
<I/σ(I)>	13.9	1.8
Completeness [%]	99.9	99.9
Redundancy	4.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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.