4Y1C

Cyclic hexapeptide cyc[NdPopPKID] in complex with HIV-1 integrase core domain

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	2011-05-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	60.480, 61.500, 81.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.350 - 2.300
R-factor	0.24605
Rwork	0.243
R-free	0.29495
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wne
RMSD bond length	0.015
RMSD bond angle	1.878
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.053	0.053
Number of reflections	13118
<I/σ(I)>	24.1	8.32
Completeness [%]	93.5	81.5
Redundancy	6.93	7.23

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	1.8M AMMONIUM SULFATE, 0.15M SODIUM REMARK 280 CITRATE, 5MM CADMIUM CHLORIDE, PH 4.6