6BRA

HIV-1 protease (D25N, inactive) in complex with phage display optimized substrate SGIFLETS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 2
Unit cell lengths	58.033, 85.767, 46.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.622 - 1.111
R-factor	0.1711
Rwork	0.171
R-free	0.18400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kjf
RMSD bond length	0.004
RMSD bond angle	0.782
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.130
High resolution limit [Å]	1.110	1.110
Rmerge	0.060	0.612
Number of reflections	91408
<I/σ(I)>	33.6	1.452
Completeness [%]	98.7	88.4
Redundancy	6.8	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	0.1 M sodium acetate, 1.0 M sodium chloride