6C8X

Wild-type HIV-1 protease in complex with a phenylboronic acid (P2') analog of darunavir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97853
Spacegroup name	P 21 21 2
Unit cell lengths	58.710, 86.203, 46.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.772 - 1.613
R-factor	0.1747
Rwork	0.173
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nu3
RMSD bond length	0.008
RMSD bond angle	1.039
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (dev_2621)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.000	1.630
High resolution limit [Å]	1.600	1.600
Rmeas	0.095	0.667
Number of reflections	30670	1507
<I/σ(I)>	38.3	3.5
Completeness [%]	100.0	100
Redundancy	14.3	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	298	2.0 mg/mL protease, 1.5 mg/mL ligand, 10% DMF, 100 mM Tris, pH 7.4, 200 mM sodium chloride