4P6A

Crystal structure of a potent anti-HIV lectin actinohivin in complex with alpha-1,2-mannotriose

Replaces:  4G1S

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	2012-05-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	98.970, 27.230, 56.910
Unit cell angles	90.00, 119.79, 90.00

Refinement procedure

Resolution	21.690 - 1.398
R-factor	0.1437
Rwork	0.141
R-free	0.16920
RMSD bond length	0.019
RMSD bond angle	2.235
Data scaling software	SCALA (3.3.20)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.389	21.676	1.470
High resolution limit [Å]	1.398	4.420	1.398
Rmerge		0.072	0.181
Rmeas	0.100
Rpim	0.052	0.044	0.108
Total number of observations	95140	2797	13417
Number of reflections	25397
<I/σ(I)>	10.7	15.2	5.9
Completeness [%]	96.3	90	94.1
Redundancy	3.7	3.6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	298	3% PEG400, 0.1 M sodium/potassium phosphate, pH 6.2, 0.8 M ammonium sulfate