8E1Q

The crystal structure of the I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023044

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 EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	88.837, 88.837, 133.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.910 - 2.500
R-factor	0.2294
Rwork	0.227
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vpt
RMSD bond length	0.002
RMSD bond angle	0.522
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]	73.910	2.600
High resolution limit [Å]	2.500	2.500
Rmerge	0.052	0.547
Rpim	0.029	0.304
Number of reflections	9375	1051
<I/σ(I)>	9.7	2
Completeness [%]	98.7	99.6
Redundancy	4	4.1
CC(1/2)	0.998	0.849

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