7YF6

Crystal structure of HIV-1 protease in complex with macrocyclic peptide

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	2018-11-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	31.877, 49.325, 122.078
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.390 - 2.010
R-factor	0.1937
Rwork	0.192
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ll3
RMSD bond length	0.006
RMSD bond angle	1.144
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.390	10.000	2.080
High resolution limit [Å]	2.010	4.330	2.010
Rmerge	0.054	0.037	0.273
Rmeas	0.059	0.041	0.299
Rpim	0.023	0.016	0.119
Number of reflections	13521	1494	1304
<I/σ(I)>	12.9
Completeness [%]	99.9	99.7	99.8
Redundancy	6.6	6.3	6.2
CC(1/2)		0.997	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	22.5% w/v polyethylene glycol 3,350 and 0.1 M magnesium chloride hexahydrate