7N55

The crystal structure of the mutant I38T 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)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	89.635, 89.635, 133.761
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.000 - 2.330
R-factor	0.2284
Rwork	0.226
R-free	0.26770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7n47
RMSD bond length	0.002
RMSD bond angle	0.457
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]	74.460	2.410
High resolution limit [Å]	2.330	2.330
Rmerge	0.045
Rpim	0.020
Number of reflections	11904	1142
<I/σ(I)>	20	2
Completeness [%]	99.5
Redundancy	5.7
CC(1/2)	1.000	0.841

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