8ZH4

HIV-1 integrase core domain in complex with compound 5

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-24
Detector	MAR CCD 300 mm
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	72.300, 72.300, 66.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.560 - 1.820
R-factor	0.1927
Rwork	0.191
R-free	0.22040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.605
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.560	1.860
High resolution limit [Å]	1.820	1.820
Rmerge	0.051	0.741
Rmeas	0.055	0.796
Rpim	0.020	0.288
Number of reflections	18381	1077
<I/σ(I)>	21.1	3.2
Completeness [%]	99.9
Redundancy	7.3
CC(1/2)	0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1M sodium cacodylate, 0.2M ammonium sulfate, 7% (w/v) PEG 8000, 5mM DTT, soaking the crystal with 1mM compound 5