4DA6

Crystal structure of the hexameric purine nucleoside phosphorylase from Bacillus subtilis in complex with ganciclovir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 63 2 2
Unit cell lengths	135.551, 135.551, 57.772
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.170 - 1.700
R-factor	0.1788
Rwork	0.178
R-free	0.20390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.473
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.066	0.050	0.455
Number of reflections	34286
<I/σ(I)>	16.8
Completeness [%]	98.4	93.7	98.3
Redundancy	8.8	9.4	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	291	0.1 M sodium acetate, 3.2 M sodium chloride, 5%(v/v) glycerol, pH 4.6, vapor diffusion, temperature 291K