7M0N

The crystal structure of wild type PA endonuclease (A/Vietnam/1203/2004) in complex with Raltegravir

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	IMAGE PLATE
Collection date	2012-06-01
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.97999
Spacegroup name	C 2 2 21
Unit cell lengths	126.702, 135.126, 126.751
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.440 - 2.400
R-factor	0.1935
Rwork	0.192
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4e5f
RMSD bond length	0.002
RMSD bond angle	0.527
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.220	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.096	0.647
Rmeas	0.052	0.718
Rpim	0.037	0.303
Number of reflections	42607	4317
<I/σ(I)>	10.6	1.9
Completeness [%]	99.6	96.8
Redundancy	7.4	4.8
CC(1/2)	0.996	0.771

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	1.5M ammonium sulfate, 2% PEG1500, 0.1 M Tris pH 8.0, and 1 mM MnCl2. then overnight crystals soak in 1.65 M ammonium sulfate, 2% PEG1500, 0.1 M Tris pH 8.0, 5 mM MnCl2, 10 mM MnCl2 and 20mM Raltegravir.