5W4B

The crystal structure of human S-adenosylhomocysteine hydrolase (AHCY) bound to benzothiazole 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	2015-03-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	C 2 2 21
Unit cell lengths	94.511, 406.464, 186.724
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.650
R-factor	0.2015
Rwork	0.199
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.269
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	2.700
High resolution limit [Å]	2.650	7.190	2.650
Rmerge	0.237	0.055	0.959
Rmeas	0.256	0.059	1.034
Rpim	0.094	0.022	0.385
Total number of observations	754661
Number of reflections	104368
<I/σ(I)>	3.6
Completeness [%]	99.4	99.8	98.9
Redundancy	7.2	7	7.1
CC(1/2)		1.000	0.830

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