2JE4

Atomic-resolution crystal structure of chemically-synthesized HIV-1 protease in complex with JG-365

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Temperature [K]	150
Spacegroup name	P 21 21 21
Unit cell lengths	50.501, 58.853, 60.886
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.070
R-factor	0.143
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7hvp
RMSD bond length	0.016
RMSD bond angle	0.039
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.110
High resolution limit [Å]	1.070	1.070
Rmerge	0.062	0.332
Number of reflections	72978
<I/σ(I)>	28.2	2.9
Completeness [%]	93.9	82.8
Redundancy	6.2	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			well solution 0.1 M citrate, 0.2 M sodium phosphate, 30% saturated ammonium sulfate, and 10% DMSO, pH 6.0
1	VAPOR DIFFUSION, HANGING DROP			well solution 0.1 M citrate, 0.2 M sodium phosphate, 30% saturated ammonium sulfate, and 10% DMSO, pH 6.0