4DA0

Crystal structure of the hexameric purine nucleoside phosphorylase from Bacillus subtilis in complex with 2'-deoxyguanosine

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	135.352, 135.352, 56.801
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.300 - 2.950
R-factor	0.2308
Rwork	0.227
R-free	0.30950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.302
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	3.060
High resolution limit [Å]	2.950	6.350	2.950
Rmerge	0.127	0.056	0.510
Number of reflections	6857
<I/σ(I)>	7.8
Completeness [%]	99.7	99.4	98.3
Redundancy	10	9.3	8.5

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