3RYS

The crystal structure of adenine deaminase (AAur1117) from Arthrobacter aurescens

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-07
Detector	ADSC QUANTUM 315
Spacegroup name	P 42 21 2
Unit cell lengths	124.104, 124.104, 89.724
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.201 - 2.601
R-factor	0.2029
Rwork	0.200
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ou8
RMSD bond length	0.004
RMSD bond angle	0.767
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.149	0.528
Number of reflections	22144
<I/σ(I)>	19.83	8.7
Completeness [%]	100.0	100
Redundancy	18.3	18.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M magnesium chloride hexahydrate, 30% w/v PEG4000, 10 mM adenine, 0.1 M Tris hydrochloride, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K