3TKW

Crystal structure of HIV protease model precursor/Darunavir complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 21 21 2
Unit cell lengths	59.317, 86.223, 45.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.550
R-factor	0.167
Rwork	0.164
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ien
RMSD bond length	0.010
RMSD bond angle	0.030
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	1.750	1.580
High resolution limit [Å]	1.550	1.710	1.550
Rmerge	0.063	0.317	0.449
Number of reflections	34602
<I/σ(I)>	25.9	7.4	3.4
Completeness [%]	99.0	99.9	92.4
Redundancy	6.5	6.6	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.6M Sodium Chloride, 0.1M Sodium Citrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K