4DA8

Crystal structure of the hexameric purine nucleoside phosphorylase from Bacillus subtilis in complex with 8-bromoguanosine

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	135.752, 135.752, 57.384
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.440 - 2.600
R-factor	0.2051
Rwork	0.203
R-free	0.26046
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.579
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	2.690
High resolution limit [Å]	2.600	5.600	2.600
Rmerge	0.094	0.058	0.537
Number of reflections	9985
<I/σ(I)>	10
Completeness [%]	99.5	99.6	96.1
Redundancy	7.8	7.6	4.9

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