5CB8

Crystal structure of Adenosine-5'-phosphosulfate kinase in complex with APS and sulfate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-12
Detector	SBC-3
Wavelength(s)	0.98
Spacegroup name	I 2 3
Unit cell lengths	140.756, 140.756, 140.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.474 - 1.880
R-factor	0.1561
Rwork	0.155
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cb6
RMSD bond length	0.006
RMSD bond angle	1.038
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (1.8.1_1168)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall
Low resolution limit [Å]	31.500
High resolution limit [Å]	1.880
Number of reflections	37779
<I/σ(I)>	50
Completeness [%]	100.0
Redundancy	21.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	5 mM APS and 10 mM K2SO4 and mixed with 0.1 M CAPS/KOH, pH 10.5, 2 M ammonium sulfate, and 0.2 M LiSO4