9FPE

Wild type Purine Nucleoside Phosphorylase from E.coli in complex with N2,3-etheno-2-aminopurine

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-05
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	1.0332
Spacegroup name	P 61 2 2
Unit cell lengths	120.277, 120.277, 239.409
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.030 - 1.350
R-factor	0.1967
Rwork	0.196
R-free	0.21280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.915
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.030	48.030
High resolution limit [Å]	1.350	7.400
Rmerge	0.240	0.046
Rmeas	0.246	0.047
Rpim	0.054	0.010
Number of reflections	221855	1611
<I/σ(I)>	10.2	73
Completeness [%]	100.0
Redundancy	40.1	36.3
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	291	Citrate buffer pH 5.2, amonium sulphate 15% w/v