4D8Y

Crystal structure of the hexameric purine nucleoside phosphorylase from Bacillus subtilis in space group P212121 at pH 5.6

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 21 21 21
Unit cell lengths	56.788, 135.976, 236.613
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.610
R-factor	0.1674
Rwork	0.166
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.572
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.670
High resolution limit [Å]	1.610	3.470	1.610
Rmerge	0.048	0.031	0.187
Number of reflections	235074
<I/σ(I)>	12.5
Completeness [%]	98.8	98.9	93.4
Redundancy	1.8	1.7	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	291	0.1 M sodium citrate, 2 M ammonium sulfate, 0.2 M sodium potassium tartrate, pH 5.6, VAPOR DIFFUSION, temperature 291K