3TKG

crystal structure of HIV model protease precursor/saquinavir 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	2011-04-29
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.8
Spacegroup name	P 21 21 21
Unit cell lengths	80.074, 88.940, 60.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.360
R-factor	0.1629
Rwork	0.160
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oxc
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	1.850	1.410
High resolution limit [Å]	1.360	1.710	1.360
Rmerge	0.049	0.112	0.459
Number of reflections	87215
<I/σ(I)>	34.1	20.5	2.6
Completeness [%]	93.5	98.3	59.7
Redundancy	6.6	7.6	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	298	0.65M Ammonium Chloride, 0.1M Sodium Acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K