7KNR

The crystal structure of the I38T mutant PA endonuclease (2009/H1N1/California) in complex with SJ000988558

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-09-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	89.173, 89.173, 131.846
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.420 - 2.480
R-factor	0.2074
Rwork	0.205
R-free	0.24680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vpt
RMSD bond length	0.005
RMSD bond angle	0.702
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (dev_3965)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.570	2.580
High resolution limit [Å]	2.480	2.480
Rmerge	0.080
Rmeas	0.086
Rpim	0.033	0.446
Number of reflections	9573	1065
<I/σ(I)>	18.1	2
Completeness [%]	98.6	99.4
Redundancy	6.8	6.9
CC(1/2)	0.999	0.689

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