4K4Q

TL-3 inhibited Trp6Ala HIV Protease with 3-bromo-2,6-dimethoxybenzoic acid bound in flap site

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	2012-03-23
Detector	PSI PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	I 41 2 2
Unit cell lengths	97.818, 97.818, 98.777
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.580 - 1.800
R-factor	0.197
Rwork	0.195
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.402
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]	39.986	39.986	2.380
High resolution limit [Å]	1.800	7.130	2.260
Rmerge		0.042	0.264
Total number of observations		2509	7656
Number of reflections	11388
<I/σ(I)>	22	12.5	2.7
Completeness [%]	99.0	98.9	94.1
Redundancy	6.6	6.1	5

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