4OVL

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-21
Detector	ADSC QUANTUM 210
Wavelength(s)	0.95661
Spacegroup name	P 31
Unit cell lengths	71.492, 71.492, 67.357
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.620 - 1.700
R-factor	0.20017
Rwork	0.199
R-free	0.21478
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.404
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.600	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.074	0.753
Number of reflections	42336
<I/σ(I)>	14	2
Completeness [%]	99.9
Redundancy	5.6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	THE PROTEIN WAS CONCENTRATED TO 5.5 MG/ML IN 40 mM TRIS PH 8.0, 250 mM NACL, 30 mM MGCL2, 5 mM DTT AND SET UP IN A 1:1 RATIO WITH 1.6 TO 2.0 M AMMONIUM SULFATE, 100 mM SODIUM ACETATE BUFFER PH 5.0 TO 5.5.