4DAR

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

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	135.638, 135.638, 57.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 3.150
R-factor	0.2193
Rwork	0.217
R-free	0.27140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.153
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	117.466	39.155	3.320
High resolution limit [Å]	3.150	9.960	3.150
Rmerge		0.071	0.340
Total number of observations		906	4392
Number of reflections	5743
<I/σ(I)>	10.5	8.1	2
Completeness [%]	99.8	96.6	100
Redundancy	5.3	4.3	5.4

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