3UAW

Crystal structure of adenosine phosphorylase from Bacillus cereus complexed with adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99997
Spacegroup name	P 63 2 2
Unit cell lengths	121.000, 121.000, 67.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.669 - 1.200
R-factor	0.1259
Rwork	0.125
R-free	0.14100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ecp
RMSD bond length	0.013
RMSD bond angle	1.348
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.240
High resolution limit [Å]	1.200	2.590	1.200
Rmerge	0.052	0.024	0.546
Number of reflections	88363
<I/σ(I)>	13
Completeness [%]	97.9	95.1	89.3
Redundancy	13.1	14.4	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	1.3-1.5 M ammonium sulfate, pH 5.5, vapor diffusion, hanging drop, temperature 291K