5W49

The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to oxadiazole inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	C 2 2 21
Unit cell lengths	92.862, 136.102, 186.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.400
R-factor	0.1929
Rwork	0.191
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.292
Data scaling software	HKL-2000
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.159	0.050	0.895
Rmeas	0.173	0.054	0.974
Rpim	0.067	0.021	0.382
Total number of observations	302810
Number of reflections	46364
<I/σ(I)>	5.1
Completeness [%]	100.0	99.9	100
Redundancy	6.5	6.5	6.4
CC(1/2)		0.998	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	8-12% PEG8000, 0.12 M ethylene glycol, 0.1 M Tris(base):Bicine, pH 8.5