7N47

The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988514

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-24
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	I 4 2 2
Unit cell lengths	89.596, 89.596, 133.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.370 - 2.370
R-factor	0.2221
Rwork	0.220
R-free	0.25850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vpt
RMSD bond length	0.002
RMSD bond angle	0.511
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.340	2.460
High resolution limit [Å]	2.370	2.370
Rmerge	0.044	0.957
Rpim	0.020	0.431
Number of reflections	11241	1157
<I/σ(I)>	19.8	1.9
Completeness [%]	99.3	99.8
Redundancy	5.8
CC(1/2)	1.000	0.817

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