4LNA

CRYSTAL STRUCTURE OF purine nucleoside phosphorylase I from Spirosoma linguale DSM 74, NYSGRC Target 029362

Experimental procedure

Experimental method	SAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-04-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 43 3 2
Unit cell lengths	125.561, 125.561, 125.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.1738
Rwork	0.172
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m73
RMSD bond length	0.009
RMSD bond angle	1.469
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.073	0.041	0.548
Number of reflections	20392
<I/σ(I)>	11.4
Completeness [%]	100.0	99.8	100
Redundancy	41.9	36.9	42.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2 M sodium phosphate dibasic, 20% PEG3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K