7ML8

The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ001023038

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	2021-04-14
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	89.644, 89.644, 133.729
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.460 - 2.700
R-factor	0.2335
Rwork	0.231
R-free	0.27620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vpt
RMSD bond length	0.002
RMSD bond angle	0.405
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.460	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.056
Rmeas	0.062
Rpim	0.025	0.391
Number of reflections	7739	997
<I/σ(I)>	20.4	1.9
Completeness [%]	99.5	99.9
Redundancy	5.9
CC(1/2)	0.990	0.678

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