7M9Z

HIV-1 Protease (I84V) in Complex with TMC-126

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-26
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	50.866, 58.048, 62.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.375 - 1.828
R-factor	0.1609
Rwork	0.159
R-free	0.19290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dgx
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.400	1.860
High resolution limit [Å]	1.828	1.830
Rmerge	0.056	0.286
Number of reflections	16714	1605
<I/σ(I)>	28.5	3.7
Completeness [%]	98.6	83.2
Redundancy	6.5	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	23-24% (w/v) Ammonium Sulfate, 0.1M Bis-Tris-Methane-HCl Buffer pH 5.5