5TBS

Crystal Structure of Isoform 2 of Purine Nucleoside Phosphorylase complexed with adenine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-08-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9200
Spacegroup name	P 21 3
Unit cell lengths	100.827, 100.827, 100.827
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.414 - 1.900
R-factor	0.16
Rwork	0.158
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cxs
RMSD bond length	0.015
RMSD bond angle	1.205
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.414	71.300	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.075	0.015	0.845
Number of reflections	27201
<I/σ(I)>	18.7
Completeness [%]	100.0	100	100
Redundancy	7.6	6.8	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.2M ammonium acetate, 0.1M Bis-Tris pH 6.5, 30% PEG 3350