2P3D

Crystal Structure of the multi-drug resistant mutant subtype F HIV protease complexed with TL-3 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2004-09-01
Detector	MAR CCD 165 mm
Spacegroup name	P 61
Unit cell lengths	61.253, 61.253, 82.231
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.630 - 2.800
R-factor	0.18996
Rwork	0.183
R-free	0.25989
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Crystal Structure of the multi-drug resistant mutant subtype B HIV protease complexed with TL-3 inhibitor
RMSD bond length	0.015
RMSD bond angle	1.690
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.720	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.075	0.414
Number of reflections	4354
<I/σ(I)>	13.6	2.7
Completeness [%]	99.7	100
Redundancy	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	291	0.64M ammonium sulfate, 0.1M sodium cacodylate. The crystals nucleated at 277K and were transfered to 291K for further growth, pH 6.2, VAPOR DIFFUSION, HANGING DROP