7UMR

The crystal structure of wild type PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001034732-1 (trans-form)

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	2021-07-15
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	89.511, 89.511, 131.519
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.600 - 2.530
R-factor	0.2194
Rwork	0.217
R-free	0.26870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vpt
RMSD bond length	0.002
RMSD bond angle	0.491
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]	74.000	2.630
High resolution limit [Å]	2.530	2.530
Rmerge	0.041	0.551
Rpim	0.019	0.277
Number of reflections	9220	1008
<I/σ(I)>	21	2
Completeness [%]	99.7
Redundancy	5.3
CC(1/2)	1.000	0.781

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