8DPJ

The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023030

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-08
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	89.598, 89.598, 134.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.800 - 2.450
R-factor	0.224
Rwork	0.222
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8dip
RMSD bond length	0.005
RMSD bond angle	0.861
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.510	2.550
High resolution limit [Å]	2.450	2.450
Rpim	0.018	0.312
Number of reflections	10316	1139
<I/σ(I)>	16.5	2
Completeness [%]	99.4
Redundancy	4
CC(1/2)	1.000	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.1 M HEPES PH 7.8, 1 M AMMONIUM SULFATE, 10 MM MNCL2, 10 MM MGCL2, 0.5% PVP K15