4K4R

TL-3 inhibited Trp6Ala HIV Protease with 1-bromo-2-napthoic acid bound in exosite

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-24
Detector	PSI PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	I 41 2 2
Unit cell lengths	98.488, 98.488, 96.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.080 - 1.800
R-factor	0.19698
Rwork	0.195
R-free	0.23467
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	2.140
Data reduction software	autoXDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.821	34.821	1.890
High resolution limit [Å]	1.795	5.680	1.800
Rmerge		0.022	0.412
Number of reflections	22354
<I/σ(I)>	27.1	22.4	1.9
Completeness [%]	99.4	98.4	97
Redundancy	6.2	5.4	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	298	0.1M NaOAc pH 5.0, 2.5M NaNO3, vapor diffusion, temperature 298K