7ZSQ

human purine nucleoside phosphorylase in complex with JS-555

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	P 21 21 21
Unit cell lengths	57.070, 90.930, 143.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.380 - 1.770
R-factor	0.1823
Rwork	0.182
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g2o
RMSD bond length	0.011
RMSD bond angle	1.694
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.380	48.380	1.880
High resolution limit [Å]	1.770	5.280	1.770
Rmerge	0.161	0.043	2.515
Rmeas	0.174	0.047	2.710
Total number of observations	976139
Number of reflections	140249	5268	22599
<I/σ(I)>	8.39	36.94	0.62
Completeness [%]	99.9	99.8	99.6
Redundancy	6.96	6.927	7.187
CC(1/2)	0.997	0.999	0.253

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	30.00 % v/v Polyethylene glycol 400; 100 mM HEPES; pH 7.5; 200 mM Magnesium chloride; 1 mM TEW