2FJD

adenosine-5-phosphosulfate reductase in complex with sulfite (covalent adduct)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Wavelength(s)	1.05
Spacegroup name	P 21 21 21
Unit cell lengths	72.600, 113.500, 193.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.840
Rwork	0.157
R-free	0.18200
Structure solution method	FOURIER SYNTHESIS
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.820
High resolution limit [Å]	1.800	5.580	1.800
Rmerge	0.054	0.037
Number of reflections	130214
Completeness [%]	87.2	99.8	0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	277	6 % PEG 4000, 0.1 M NaCl, 0.1 M NaAc pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K