4CFD

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-29
Detector	ADSC CCD
Spacegroup name	P 31
Unit cell lengths	71.691, 71.691, 66.575
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.850 - 2.150
R-factor	0.21295
Rwork	0.212
R-free	0.23739
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zsq
RMSD bond length	0.008
RMSD bond angle	1.310
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.100	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.100	0.440
Number of reflections	20849
<I/σ(I)>	14.9	4.4
Completeness [%]	100.0	100
Redundancy	5.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.5		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.