7K77

The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ001008025

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	2019-10-25
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0000
Spacegroup name	I 4 2 2
Unit cell lengths	89.731, 89.731, 130.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.250 - 2.780
R-factor	0.2229
Rwork	0.220
R-free	0.27960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vpt
RMSD bond length	0.008
RMSD bond angle	1.197
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]	74.020	2.930
High resolution limit [Å]	2.780	2.780
Rmerge	0.095	0.804
Rmeas	0.105	0.887
Rpim	0.044	0.370
Number of reflections	7050	996
<I/σ(I)>	11.7	1.9
Completeness [%]	100.0	100
Redundancy	5.5	5.6
CC(1/2)	0.998	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES PH 7.8, 1 M AMMONIUM SULFATE, 10 MM MNCL2, 10 MM MGCL2, 0.5% PVP K15