4NS1

Crystal structure of purine nucleoside phosphorylase from Porphyromonas gingivalis ATCC 33277, NYSGRC Target 30972

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	I 21 3
Unit cell lengths	218.904, 218.904, 218.904
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.640
R-factor	0.172
Rwork	0.171
R-free	0.18620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lna
RMSD bond length	0.008
RMSD bond angle	1.250
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.1)
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]	1.640	4.450	1.640
Rmerge	0.087	0.026	0.844
Number of reflections	210759
<I/σ(I)>	9.6
Completeness [%]	99.8	99.4	99.6
Redundancy	4.9	4.9	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	Crystallization - MCSG1-A5: 0.2 M sodium chloride, 0.1 M sodium acetete/acetic acid, pH 4.5, 1.26 M ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 298K