7WCQ

Crystal structure of HIV-1 protease in complex with lactam derivative 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2019-05-27
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 61 2 2
Unit cell lengths	62.702, 62.702, 81.750
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.657 - 2.011
R-factor	0.2206
Rwork	0.218
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ll3
RMSD bond length	0.007
RMSD bond angle	0.953
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1-2575-000)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.080
High resolution limit [Å]	2.010	4.330	2.010
Rmerge	0.059	0.038	0.267
Rmeas	0.062	0.040	0.281
Rpim	0.019	0.012	0.086
Total number of observations	69831
Number of reflections	6745	752	652
<I/σ(I)>	16.8
Completeness [%]	99.4	96.3	100
Redundancy	10.4	9.6	10.3
CC(1/2)		0.999	0.979

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M bis-Tris pH 6.5 and 0.5 M Magnesium formate dihydrate