4NSN

Crystal structure of purine nucleoside phosphorylase from Porphyromonas gingivalis ATCC 33277, NYSGRC Target 030972, orthorhombic symmetry

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)	0.9791
Spacegroup name	C 2 2 21
Unit cell lengths	69.971, 121.040, 180.497
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.120 - 1.600
R-factor	0.1722
Rwork	0.171
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ns1
RMSD bond length	0.009
RMSD bond angle	1.465
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.120	0.103	0.828
Number of reflections	90506
<I/σ(I)>	10.2
Completeness [%]	89.1	99.6	83.2
Redundancy	5.9	6.9	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	0.2 M ammonium sulfate, 0.1 M Bis-Tris:HCl, pH 5.5, 25% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K