6V53

The crystal structure of the 2009 H1N1 PA endonuclease mutant I38T in complex with SJ000985494

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	CCD
Collection date	2018-10-05
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	I 4 2 2
Unit cell lengths	89.731, 89.731, 132.135
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.720 - 2.200
R-factor	0.2348
Rwork	0.232
R-free	0.29120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5vpt
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.17rc1_3605)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.230	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.067	1.353
Rmeas	0.073	1.472
Rpim	0.029	0.573
Number of reflections	14000	1195
<I/σ(I)>	14.6	2
Completeness [%]	99.7	99.9
Redundancy	6.4	6.4
CC(1/2)	0.998	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.1 M HEPES PH 7.8, 1 M AMMONIUM SULFATE, 10 MM MNCL2, 10 MM MGCL2, 0.5% PVP K15