3T8L

Crystal Structure of adenine deaminase with Mn/Fe

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-10
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	61.543, 131.171, 69.284
Unit cell angles	90.00, 97.04, 90.00

Refinement procedure

Resolution	48.730 - 2.800
R-factor	0.18058
Rwork	0.174
R-free	0.30067
Structure solution method	Difference Fourier
Starting model (for MR)	3nqb
RMSD bond length	0.048
RMSD bond angle	3.398
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.175
Number of reflections	26874
Completeness [%]	99.7	97

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2M Magnesium chloride hexahydrate, 0.1M HEPES 7.5, 25% (w/v) PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K