4DEN

Structural insightsinto potent, specific anti-HIV property of actinohivin; Crystal structure of actinohivin in complex with alpha(1-2) mannobiose moiety of high-mannose type glycan of gp120

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-21
Detector	ADSC QUANTUM 210
Wavelength(s)	1.00
Spacegroup name	P 21 3
Unit cell lengths	56.217, 56.217, 56.217
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.750 - 1.600
R-factor	0.14721
Rwork	0.145
R-free	0.20167
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3a07
RMSD bond length	0.021
RMSD bond angle	2.197
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.750	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.060	0.570
Number of reflections	8067
<I/σ(I)>	20.1	7.8
Completeness [%]	99.5	100
Redundancy	19.4	19.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	20% w/v PEG 1000, 0.2M NaCl, 0.1M Na/K phosphate buffer pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K