2P3B

Crystal Structure of the subtype B wild type HIV protease complexed with TL-3 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-02-01
Detector	MAR scanner 345 mm plate
Spacegroup name	P 61
Unit cell lengths	63.164, 63.164, 83.414
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	16.580 - 2.100
R-factor	0.165
Rwork	0.159
R-free	0.21900
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	1.575
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0003)

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	11047
<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	277	15% saturated ammonium sulfate solution, 6% (v/v) MPD, 85mM sodium citrate/170mM sodium phosphate, 0.02% sodium azide, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K